MMsINC Database Search


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MMsINC code: MMs02101193

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ncccc1C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C17H18ClN3O/c18-16-15(5-4-10-19-16)17(22)20-13-6-8-14(9-7-13)21-11-2-1-3-12-21/h4-10H,1-3,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.3 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.82384	SlogP: 3.9776	Reactive groups: 0

Topological Properties
Globularity: 0.0266872	Sterimol/B1: 2.65859	Sterimol/B2: 2.84508	Sterimol/B3: 3.94158
Sterimol/B4: 5.74212	Sterimol/L: 18.3906

Surface and Volume Properties
Accessible surface: 550.696	Positive charged surface: 343.076	Negative charged surface: 207.62	Volume: 295.375
Hydrophobic surface: 489.806	Hydrophilic surface: 60.89

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.