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MMsINC code: MMs03212636

Type: Neutral
Formula: C₁₅H₁₇ClN₂

SMILES:

Clc1ccc(cc1)C(CCNC)c1ncccc1

InChI:

InChI=1/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6202 kcal/mol

Physical Properties
Molecular Weight: 260.768 g/mol	logS: -2.66015	SlogP: 3.4764	Reactive groups: 0

Topological Properties
Globularity: 0.194804	Sterimol/B1: 2.1525	Sterimol/B2: 3.76774	Sterimol/B3: 3.92993
Sterimol/B4: 8.05585	Sterimol/L: 14.5161

Surface and Volume Properties
Accessible surface: 507.033	Positive charged surface: 321.209	Negative charged surface: 185.824	Volume: 261.375
Hydrophobic surface: 472.899	Hydrophilic surface: 34.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03212637
PUBCHEM-ZINC05140939