MMsINC Database Search


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MMsINC code: MMs01897450

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CC=C)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H25NO3/c1-5-14-25-21(18-12-10-17(11-13-18)15(2)3)20(23(27)24(25)28)22(26)19-8-6-16(4)7-9-19/h5-13,15,20-21H,1,14H2,2-4H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6607 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.23545	SlogP: 4.35142	Reactive groups: 0

Topological Properties
Globularity: 0.111058	Sterimol/B1: 3.82481	Sterimol/B2: 3.84823	Sterimol/B3: 4.62439
Sterimol/B4: 9.51192	Sterimol/L: 16.6129

Surface and Volume Properties
Accessible surface: 676.4	Positive charged surface: 382.044	Negative charged surface: 294.356	Volume: 380.5
Hydrophobic surface: 487.128	Hydrophilic surface: 189.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01897451 IBS-ZINC04813400	MMs01897454 IBS-ZINC04813400	MMs01897452 IBS-ZINC04813400
MMs01897453 IBS-ZINC04813400