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MMsINC code: MMs00943543

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCN1CCCC1

InChI:

InChI=1/C18H24ClN3O2/c19-15-6-2-1-5-14(15)13-22-16(7-8-17(22)23)18(24)20-9-12-21-10-3-4-11-21/h1-2,5-6,16H,3-4,7-13H2,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9979 kcal/mol

Physical Properties
Molecular Weight: 349.862 g/mol	logS: -3.01468	SlogP: 2.3094	Reactive groups: 0

Topological Properties
Globularity: 0.0675265	Sterimol/B1: 2.96534	Sterimol/B2: 3.46579	Sterimol/B3: 3.67454
Sterimol/B4: 8.04133	Sterimol/L: 17.0849

Surface and Volume Properties
Accessible surface: 601.09	Positive charged surface: 414.184	Negative charged surface: 186.905	Volume: 337.625
Hydrophobic surface: 529.237	Hydrophilic surface: 71.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00943544
CHEMDIV-ZINC04712517