MMsINC Database Search


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MMsINC code: MMs03159043

Type: Neutral
Formula: C₁₅H₁₇ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C15H17ClN2O/c16-11-6-7-13-10(8-11)9-14(18-13)15(19)17-12-4-2-1-3-5-12/h6-9,12,18H,1-5H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6855 kcal/mol

Physical Properties
Molecular Weight: 276.767 g/mol	logS: -4.17926	SlogP: 3.8838	Reactive groups: 0

Topological Properties
Globularity: 0.0399704	Sterimol/B1: 2.869	Sterimol/B2: 2.91833	Sterimol/B3: 3.51328
Sterimol/B4: 5.05308	Sterimol/L: 17.3713

Surface and Volume Properties
Accessible surface: 510.119	Positive charged surface: 289.894	Negative charged surface: 214.414	Volume: 263.875
Hydrophobic surface: 447.547	Hydrophilic surface: 62.572

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.