MMsINC Database Search


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MMsINC code: MMs00481127

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₂

SMILES:

Clc1ccccc1C(=O)NC(C(=O)NC(CC)CC)C

InChI:

InChI=1/C15H21ClN2O2/c1-4-11(5-2)18-14(19)10(3)17-15(20)12-8-6-7-9-13(12)16/h6-11H,4-5H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8158 kcal/mol

Physical Properties
Molecular Weight: 296.798 g/mol	logS: -3.82304	SlogP: 2.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0818105	Sterimol/B1: 2.34241	Sterimol/B2: 3.67119	Sterimol/B3: 4.56208
Sterimol/B4: 7.08518	Sterimol/L: 15.6548

Surface and Volume Properties
Accessible surface: 546.321	Positive charged surface: 322.24	Negative charged surface: 224.081	Volume: 288.75
Hydrophobic surface: 441.361	Hydrophilic surface: 104.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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.