MMsINC Database Search


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MMsINC code: MMs00825184

Type: Neutral
Formula: C₁₆H₁₉ClN₂

SMILES:

Clc1cc2nc(N3CCC(CC3)C)cc(c2cc1)C

InChI:

InChI=1/C16H19ClN2/c1-11-5-7-19(8-6-11)16-9-12(2)14-4-3-13(17)10-15(14)18-16/h3-4,9-11H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.987 kcal/mol

Physical Properties
Molecular Weight: 274.795 g/mol	logS: -4.68967	SlogP: 4.43292	Reactive groups: 0

Topological Properties
Globularity: 0.0356992	Sterimol/B1: 2.20365	Sterimol/B2: 2.91505	Sterimol/B3: 3.29501
Sterimol/B4: 8.52855	Sterimol/L: 14.8897

Surface and Volume Properties
Accessible surface: 507.527	Positive charged surface: 315.621	Negative charged surface: 186.596	Volume: 272.625
Hydrophobic surface: 461.041	Hydrophilic surface: 46.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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.