MMsINC Database Search


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MMsINC code: MMs01121665

Type: Tautomer
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1cc(ccc1)-c1nc2n(C=CC=C2)c1NC1CCCCC1

InChI:

InChI=1/C19H20ClN3/c20-15-8-6-7-14(13-15)18-19(21-16-9-2-1-3-10-16)23-12-5-4-11-17(23)22-18/h4-8,11-13,16,21H,1-3,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.779 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.32405	SlogP: 5.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0745957	Sterimol/B1: 2.48078	Sterimol/B2: 2.78803	Sterimol/B3: 3.87018
Sterimol/B4: 9.91014	Sterimol/L: 14.232

Surface and Volume Properties
Accessible surface: 557.91	Positive charged surface: 311.705	Negative charged surface: 246.205	Volume: 311.625
Hydrophobic surface: 542.455	Hydrophilic surface: 15.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01121664
COMGENEX-ZINC00319845