MMsINC Database Search


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MMsINC code: MMs00074989

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NC1CCCCCC1)Cc1ccccc1

InChI:

InChI=1/C15H21NO/c17-15(12-13-8-4-3-5-9-13)16-14-10-6-1-2-7-11-14/h3-5,8-9,14H,1-2,6-7,10-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5545 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.57884	SlogP: 3.06807	Reactive groups: 0

Topological Properties
Globularity: 0.0943777	Sterimol/B1: 2.98719	Sterimol/B2: 3.30882	Sterimol/B3: 4.27014
Sterimol/B4: 4.68916	Sterimol/L: 14.8122

Surface and Volume Properties
Accessible surface: 484.868	Positive charged surface: 338.727	Negative charged surface: 146.142	Volume: 250.125
Hydrophobic surface: 450.865	Hydrophilic surface: 34.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.