MMsINC Database Search


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MMsINC code: MMs01431106

Type: Neutral
Formula: C₁₆H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(CC(=O)NC1CC1)CC

InChI:

InChI=1/C16H22ClN3O2/c1-2-20(11-16(22)19-14-7-8-14)10-15(21)18-9-12-3-5-13(17)6-4-12/h3-6,14H,2,7-11H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9161 kcal/mol

Physical Properties
Molecular Weight: 323.824 g/mol	logS: -3.21535	SlogP: 1.8231	Reactive groups: 0

Topological Properties
Globularity: 0.0514258	Sterimol/B1: 2.53313	Sterimol/B2: 2.89016	Sterimol/B3: 3.85705
Sterimol/B4: 9.45801	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 623.616	Positive charged surface: 386.578	Negative charged surface: 237.038	Volume: 316
Hydrophobic surface: 473.001	Hydrophilic surface: 150.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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.