MMsINC Database Search


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MMsINC code: MMs02118927

Type: Neutral
Formula: C₂₄H₂₁ClN₂

SMILES:

Clc1ccc(cc1)Cn1c2cc(C)c(cc2nc1\C=C\c1ccccc1)C

InChI:

InChI=1/C24H21ClN2/c1-17-14-22-23(15-18(17)2)27(16-20-8-11-21(25)12-9-20)24(26-22)13-10-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0076 kcal/mol

Physical Properties
Molecular Weight: 372.899 g/mol	logS: -7.22772	SlogP: 6.79164	Reactive groups: 0

Topological Properties
Globularity: 0.0598462	Sterimol/B1: 2.5395	Sterimol/B2: 3.77711	Sterimol/B3: 4.46878
Sterimol/B4: 10.6594	Sterimol/L: 17.1161

Surface and Volume Properties
Accessible surface: 655.159	Positive charged surface: 324.484	Negative charged surface: 330.675	Volume: 372.5
Hydrophobic surface: 623.242	Hydrophilic surface: 31.917

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.