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MMsINC code: MMs01130869

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC(=O)CNC(=O)CNCc2ccccc2)cc1

InChI:

InChI=1/C17H18ClN3O2/c18-14-6-8-15(9-7-14)21-17(23)12-20-16(22)11-19-10-13-4-2-1-3-5-13/h1-9,19H,10-12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9665 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.02867	SlogP: 2.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0265599	Sterimol/B1: 3.14002	Sterimol/B2: 3.39962	Sterimol/B3: 3.86836
Sterimol/B4: 4.69261	Sterimol/L: 21.8974

Surface and Volume Properties
Accessible surface: 618.938	Positive charged surface: 350.686	Negative charged surface: 268.251	Volume: 309.875
Hydrophobic surface: 497.974	Hydrophilic surface: 120.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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.