MMsINC Database Search


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MMsINC code: MMs00367172

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NC(CC)CC)cc1

InChI:

InChI=1/C16H21ClN2O2/c1-3-13(4-2)18-16(21)11-9-15(20)19(10-11)14-7-5-12(17)6-8-14/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7154 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.23304	SlogP: 2.9977	Reactive groups: 0

Topological Properties
Globularity: 0.037511	Sterimol/B1: 2.27916	Sterimol/B2: 2.53548	Sterimol/B3: 4.18932
Sterimol/B4: 7.164	Sterimol/L: 17.2401

Surface and Volume Properties
Accessible surface: 551.816	Positive charged surface: 326.967	Negative charged surface: 224.849	Volume: 299
Hydrophobic surface: 453.347	Hydrophilic surface: 98.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.