MMsINC Database Search


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MMsINC code: MMs01038380

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CN(C(=O)c1oc2c(cc(cc2)C)c1C)Cc1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.19 kcal/mol

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

Topological Properties
Globularity: 0.132337	Sterimol/B1: 3.53253	Sterimol/B2: 4.2655	Sterimol/B3: 5.03265
Sterimol/B4: 8.63488	Sterimol/L: 16.7054

Surface and Volume Properties
Accessible surface: 651.981	Positive charged surface: 342.079	Negative charged surface: 304.449	Volume: 372
Hydrophobic surface: 623.546	Hydrophilic surface: 28.435

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.