MMsINC Database Search


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MMsINC code: MMs02800006

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1nc2c(cc1CN(Cc1ccccc1)C(=O)CC)cc(cc2)C

InChI:

InChI=1/C21H21ClN2O/c1-3-20(25)24(13-16-7-5-4-6-8-16)14-18-12-17-11-15(2)9-10-19(17)23-21(18)22/h4-12H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9771 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.51006	SlogP: 5.66822	Reactive groups: 0

Topological Properties
Globularity: 0.0587254	Sterimol/B1: 2.27169	Sterimol/B2: 3.04022	Sterimol/B3: 3.65829
Sterimol/B4: 9.53591	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 591.423	Positive charged surface: 331.045	Negative charged surface: 256.301	Volume: 345.5
Hydrophobic surface: 514.99	Hydrophilic surface: 76.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.