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IBS-ZINC04954989

MMsINC code: MMs01909116

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H30N2O3/c1-5-26(6-2)15-16-27-22(19-11-7-17(3)8-12-19)21(24(29)25(27)30)23(28)20-13-9-18(4)10-14-20/h7-14,22,29H,5-6,15-16H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5864 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -5.36275	SlogP: 4.31904	Reactive groups: 1

Topological Properties
Globularity: 0.13298	Sterimol/B1: 3.06657	Sterimol/B2: 5.6401	Sterimol/B3: 6.35088
Sterimol/B4: 6.47618	Sterimol/L: 17.6063

Surface and Volume Properties
Accessible surface: 689.619	Positive charged surface: 452.96	Negative charged surface: 236.659	Volume: 417.375
Hydrophobic surface: 548.753	Hydrophilic surface: 140.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01909121 IBS-ZINC04954989	MMs01909123 IBS-ZINC04954989	MMs01909122 IBS-ZINC04954989
MMs01909119 IBS-ZINC04954989	MMs01909120 IBS-ZINC04954989	MMs01909117 IBS-ZINC04954989
MMs01909118 IBS-ZINC04954989