MMsINC Database Search


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MMsINC code: MMs00866327

Type: Neutral
Formula: C₂₅H₃₁NO₃

SMILES:

Oc1cc(ccc1)C1C2=C(N(C3=C1C(=O)CC(C3)(C)C)CC)CC(CC2=O)(C)C

InChI:

InChI=1/C25H31NO3/c1-6-26-17-11-24(2,3)13-19(28)22(17)21(15-8-7-9-16(27)10-15)23-18(26)12-25(4,5)14-20(23)29/h7-10,21,27H,6,11-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5376 kcal/mol

Physical Properties
Molecular Weight: 393.527 g/mol	logS: -5.42086	SlogP: 5.0977	Reactive groups: 1

Topological Properties
Globularity: 0.351123	Sterimol/B1: 2.42199	Sterimol/B2: 4.21932	Sterimol/B3: 7.3116
Sterimol/B4: 8.52442	Sterimol/L: 13.7049

Surface and Volume Properties
Accessible surface: 619.869	Positive charged surface: 412.373	Negative charged surface: 207.496	Volume: 395.375
Hydrophobic surface: 422.844	Hydrophilic surface: 197.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.