MMsINC Database Search


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MMsINC code: MMs03229697

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CN(C(=O)c1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H21ClN2O/c25-21-12-10-18(11-13-21)17-27(24(28)19-6-2-1-3-7-19)15-14-20-16-26-23-9-5-4-8-22(20)23/h1-13,16,26H,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.708 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -6.04648	SlogP: 5.97277	Reactive groups: 0

Topological Properties
Globularity: 0.0822582	Sterimol/B1: 3.18512	Sterimol/B2: 3.3704	Sterimol/B3: 4.15019
Sterimol/B4: 10.8057	Sterimol/L: 16.4732

Surface and Volume Properties
Accessible surface: 649.157	Positive charged surface: 322.275	Negative charged surface: 322.201	Volume: 380.125
Hydrophobic surface: 575.109	Hydrophilic surface: 74.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.