MMsINC Database Search


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MMsINC code: MMs00961716

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CCN1C(CCC1=O)(C(=O)NC(CC)C)C

InChI:

InChI=1/C18H25ClN2O2/c1-4-13(2)20-17(23)18(3)11-9-16(22)21(18)12-10-14-5-7-15(19)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,20,23)/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5661 kcal/mol

Physical Properties
Molecular Weight: 336.863 g/mol	logS: -3.80928	SlogP: 3.17827	Reactive groups: 0

Topological Properties
Globularity: 0.216804	Sterimol/B1: 3.12763	Sterimol/B2: 3.56106	Sterimol/B3: 5.04553
Sterimol/B4: 7.26715	Sterimol/L: 15.3713

Surface and Volume Properties
Accessible surface: 565.267	Positive charged surface: 313.958	Negative charged surface: 251.309	Volume: 334.875
Hydrophobic surface: 456.291	Hydrophilic surface: 108.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.