MMsINC Database Search


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MMsINC code: MMs01495146

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1cc(NCC(=O)Nc2c(cccc2C)CC)c(cc1)C

InChI:

InChI=1/C18H21ClN2O/c1-4-14-7-5-6-13(3)18(14)21-17(22)11-20-16-10-15(19)9-8-12(16)2/h5-10,20H,4,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9038 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -4.90869	SlogP: 4.56981	Reactive groups: 0

Topological Properties
Globularity: 0.123446	Sterimol/B1: 2.52371	Sterimol/B2: 3.4623	Sterimol/B3: 6.19521
Sterimol/B4: 7.62477	Sterimol/L: 16.3087

Surface and Volume Properties
Accessible surface: 583.883	Positive charged surface: 323.078	Negative charged surface: 260.805	Volume: 315.75
Hydrophobic surface: 526.686	Hydrophilic surface: 57.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.