MMsINC Database Search


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MMsINC code: MMs00078279

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)N2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C17H18ClN3O2/c18-14-4-6-15(7-5-14)23-13-17(22)21-11-9-20(10-12-21)16-3-1-2-8-19-16/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.322 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -3.15984	SlogP: 2.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0420621	Sterimol/B1: 2.4881	Sterimol/B2: 3.50107	Sterimol/B3: 3.79133
Sterimol/B4: 6.47725	Sterimol/L: 18.8766

Surface and Volume Properties
Accessible surface: 579.506	Positive charged surface: 355.405	Negative charged surface: 224.101	Volume: 307.375
Hydrophobic surface: 515.956	Hydrophilic surface: 63.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.