MMsINC Database Search


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MMsINC code: MMs01943310

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N(Cc1cccc(OC)c1OC)CC=C

InChI:

InChI=1/C21H21ClN2O3/c1-4-10-24(13-14-6-5-7-19(26-2)20(14)27-3)21(25)18-12-15-11-16(22)8-9-17(15)23-18/h4-9,11-12,23H,1,10,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.396 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.96702	SlogP: 4.9333	Reactive groups: 0

Topological Properties
Globularity: 0.218302	Sterimol/B1: 2.31193	Sterimol/B2: 4.21199	Sterimol/B3: 5.57375
Sterimol/B4: 12.1182	Sterimol/L: 14.5177

Surface and Volume Properties
Accessible surface: 615.835	Positive charged surface: 357.803	Negative charged surface: 252.981	Volume: 361.5
Hydrophobic surface: 521.551	Hydrophilic surface: 94.284

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.