MMsINC Database Search


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MMsINC code: MMs02519846

Type: Tautomer
Formula: C₁₇H₁₇ClN₂

SMILES:

Clc1cc2nc3c(C4CC(=CC(C4)C3)C)c(N)c2cc1

InChI:

InChI=1/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4061 kcal/mol

Physical Properties
Molecular Weight: 284.79 g/mol	logS: -4.1271	SlogP: 4.46637	Reactive groups: 0

Topological Properties
Globularity: 0.214113	Sterimol/B1: 2.13847	Sterimol/B2: 3.17715	Sterimol/B3: 5.38757
Sterimol/B4: 6.40483	Sterimol/L: 13.2496

Surface and Volume Properties
Accessible surface: 485.895	Positive charged surface: 287.406	Negative charged surface: 193.643	Volume: 269.375
Hydrophobic surface: 419.291	Hydrophilic surface: 66.604

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

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:

MMs02519845
NCID-ZINC06041665