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MMsINC code: MMs01692749

Type: Neutral
Formula: C₁₈H₂₁ClN₄O

SMILES:

Clc1ccccc1CNC(=O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H21ClN4O/c19-16-6-2-1-5-15(16)13-21-18(24)14-22-9-11-23(12-10-22)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.759 kcal/mol

Physical Properties
Molecular Weight: 344.846 g/mol	logS: -3.0869	SlogP: 2.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0310032	Sterimol/B1: 2.73902	Sterimol/B2: 2.8587	Sterimol/B3: 4.48126
Sterimol/B4: 5.3699	Sterimol/L: 20.252

Surface and Volume Properties
Accessible surface: 613.516	Positive charged surface: 406.224	Negative charged surface: 207.292	Volume: 332.125
Hydrophobic surface: 547.981	Hydrophilic surface: 65.535

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

MMs01692750
ENAMINE-ZINC06652174