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MMsINC code: MMs02543889

Type: Neutral
Formula: C₁₈H₁₉ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=C2)c1CN1CCNCC1

InChI:

InChI=1/C18H19ClN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0069 kcal/mol

Physical Properties
Molecular Weight: 326.831 g/mol	logS: -3.68534	SlogP: 3.3726	Reactive groups: 0

Topological Properties
Globularity: 0.115194	Sterimol/B1: 3.00923	Sterimol/B2: 3.1951	Sterimol/B3: 3.8709
Sterimol/B4: 8.62216	Sterimol/L: 14.9222

Surface and Volume Properties
Accessible surface: 543.691	Positive charged surface: 330.06	Negative charged surface: 213.632	Volume: 311.75
Hydrophobic surface: 489.433	Hydrophilic surface: 54.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02543891
OAKWOOD-ZINC02510928