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MMsINC code: MMs01184586

Type: Tautomer
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1cc(ccc1)Cn1cc[nH+]c1CNc1ccccc1

InChI:

InChI=1/C17H16ClN3/c18-15-6-4-5-14(11-15)13-21-10-9-19-17(21)12-20-16-7-2-1-3-8-16/h1-11,20H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.677 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -3.75709	SlogP: 4.1488	Reactive groups: 0

Topological Properties
Globularity: 0.163675	Sterimol/B1: 3.49053	Sterimol/B2: 3.8756	Sterimol/B3: 5.32296
Sterimol/B4: 5.89765	Sterimol/L: 13.4995

Surface and Volume Properties
Accessible surface: 530.988	Positive charged surface: 334.581	Negative charged surface: 196.408	Volume: 295
Hydrophobic surface: 430.581	Hydrophilic surface: 100.407

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

search links for this molecule:

Parent related molecule:

MMs01184585
COMGENEX-ZINC06689460