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MMsINC code: MMs01009283

Type: Tautomer
Formula: C₂₃H₂₃Cl₂N₃

SMILES:

Clc1cc(N2CCN(CC2)c2c3CCCCc3nc3c2cc(Cl)cc3)ccc1

InChI:

InChI=1/C23H23Cl2N3/c24-16-4-3-5-18(14-16)27-10-12-28(13-11-27)23-19-6-1-2-7-21(19)26-22-9-8-17(25)15-20(22)23/h3-5,8-9,14-15H,1-2,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.119 kcal/mol

Physical Properties
Molecular Weight: 412.364 g/mol	logS: -6.32881	SlogP: 5.74694	Reactive groups: 0

Topological Properties
Globularity: 0.0824649	Sterimol/B1: 2.4891	Sterimol/B2: 5.342	Sterimol/B3: 5.72498
Sterimol/B4: 7.13711	Sterimol/L: 16.4165

Surface and Volume Properties
Accessible surface: 652.713	Positive charged surface: 366.209	Negative charged surface: 283.234	Volume: 379
Hydrophobic surface: 614.347	Hydrophilic surface: 38.366

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: 0

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Parent related molecule:

MMs01009282
CHEMDIV-ZINC06746325