MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00283628

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NCCC(C)C

InChI:

InChI=1/C15H21ClN2O2/c1-11(2)7-9-17-14(19)15(20)18-10-8-12-3-5-13(16)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2138 kcal/mol

Physical Properties
Molecular Weight: 296.798 g/mol	logS: -4.05876	SlogP: 2.16097	Reactive groups: 0

Topological Properties
Globularity: 0.0319296	Sterimol/B1: 2.08126	Sterimol/B2: 3.39089	Sterimol/B3: 3.47108
Sterimol/B4: 4.85785	Sterimol/L: 20.7585

Surface and Volume Properties
Accessible surface: 588.591	Positive charged surface: 351.809	Negative charged surface: 236.782	Volume: 292.375
Hydrophobic surface: 440.277	Hydrophilic surface: 148.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.