MMsINC Database Search


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MMsINC code: MMs01455619

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C20H20ClN3O/c21-16-4-3-5-17(13-16)23-8-10-24(11-9-23)20(25)12-15-14-22-19-7-2-1-6-18(15)19/h1-7,13-14,22H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.679 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.38127	SlogP: 3.71257	Reactive groups: 0

Topological Properties
Globularity: 0.0730139	Sterimol/B1: 2.48595	Sterimol/B2: 2.95655	Sterimol/B3: 4.69021
Sterimol/B4: 7.08477	Sterimol/L: 17.598

Surface and Volume Properties
Accessible surface: 604.051	Positive charged surface: 346.874	Negative charged surface: 253.567	Volume: 337.5
Hydrophobic surface: 522.345	Hydrophilic surface: 81.706

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.