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MMsINC code: MMs00414814

Type: Neutral
Formula: C₁₇H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)c2ncccn2)c(cc1)C

InChI:

InChI=1/C17H19ClN4O/c1-12-3-4-14(18)11-15(12)21-16(23)13-5-9-22(10-6-13)17-19-7-2-8-20-17/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4082 kcal/mol

Physical Properties
Molecular Weight: 330.819 g/mol	logS: -4.01694	SlogP: 3.29352	Reactive groups: 0

Topological Properties
Globularity: 0.0530758	Sterimol/B1: 2.18158	Sterimol/B2: 2.55301	Sterimol/B3: 4.46584
Sterimol/B4: 7.51887	Sterimol/L: 18.0974

Surface and Volume Properties
Accessible surface: 580.356	Positive charged surface: 384.527	Negative charged surface: 195.829	Volume: 308.875
Hydrophobic surface: 524.603	Hydrophilic surface: 55.753

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: no related molecules available.