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MMsINC code: MMs03212632

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7321 kcal/mol

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

Topological Properties
Globularity: 0.205331	Sterimol/B1: 2.20766	Sterimol/B2: 3.75492	Sterimol/B3: 3.9877
Sterimol/B4: 9.15272	Sterimol/L: 13.3201

Surface and Volume Properties
Accessible surface: 501.427	Positive charged surface: 322.952	Negative charged surface: 178.475	Volume: 263.5
Hydrophobic surface: 465.984	Hydrophilic surface: 35.443

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

MMs03212633
PUBCHEM-ZINC05140937