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MMsINC code: MMs00556199

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)C1CC(=O)NC1=O

InChI:

InChI=1/C15H18ClN3O2/c16-12-3-1-11(2-4-12)10-18-5-7-19(8-6-18)13-9-14(20)17-15(13)21/h1-4,13H,5-10H2,(H,17,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2631 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -2.62799	SlogP: 1.1391	Reactive groups: 0

Topological Properties
Globularity: 0.13099	Sterimol/B1: 3.13352	Sterimol/B2: 4.15892	Sterimol/B3: 4.57677
Sterimol/B4: 5.32202	Sterimol/L: 14.4486

Surface and Volume Properties
Accessible surface: 518.72	Positive charged surface: 310.412	Negative charged surface: 208.308	Volume: 279.75
Hydrophobic surface: 391.128	Hydrophilic surface: 127.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00556200
CHEMBLOCK-ZINC04547604