MMsINC Database Search


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MMsINC code: MMs01038386

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccccc1CN(C(=O)c1oc2c(cc(cc2)C)c1C)Cc1occc1

InChI:

InChI=1/C23H20ClNO3/c1-15-9-10-21-19(12-15)16(2)22(28-21)23(26)25(14-18-7-5-11-27-18)13-17-6-3-4-8-20(17)24/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3372 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -7.67932	SlogP: 6.67144	Reactive groups: 0

Topological Properties
Globularity: 0.136187	Sterimol/B1: 3.28717	Sterimol/B2: 4.23098	Sterimol/B3: 5.14374
Sterimol/B4: 8.33945	Sterimol/L: 15.9124

Surface and Volume Properties
Accessible surface: 630.002	Positive charged surface: 344.126	Negative charged surface: 280.18	Volume: 373
Hydrophobic surface: 602.816	Hydrophilic surface: 27.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.