MMsINC Database Search


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MMsINC code: MMs00968500

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1cc2c(nc3c(CCCC3)c2Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H21ClN2O/c1-2-25-16-10-8-15(9-11-16)23-21-17-5-3-4-6-19(17)24-20-12-7-14(22)13-18(20)21/h7-13H,2-6H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0602 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.79443	SlogP: 5.90924	Reactive groups: 0

Topological Properties
Globularity: 0.16871	Sterimol/B1: 2.5505	Sterimol/B2: 5.02048	Sterimol/B3: 6.2304
Sterimol/B4: 8.09266	Sterimol/L: 14.9485

Surface and Volume Properties
Accessible surface: 612.741	Positive charged surface: 376.158	Negative charged surface: 234.329	Volume: 340.625
Hydrophobic surface: 552.077	Hydrophilic surface: 60.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.