MMsINC Database Search


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MMsINC code: MMs02310649

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=CN(CCc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-11(9-12)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1039 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.38277	SlogP: 1.31727	Reactive groups: 0

Topological Properties
Globularity: 0.0492641	Sterimol/B1: 2.56202	Sterimol/B2: 2.59516	Sterimol/B3: 2.87322
Sterimol/B4: 4.83357	Sterimol/L: 12.4882

Surface and Volume Properties
Accessible surface: 383.494	Positive charged surface: 258.434	Negative charged surface: 125.061	Volume: 176.375
Hydrophobic surface: 324.744	Hydrophilic surface: 58.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.