MMsINC Database Search


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MMsINC code: MMs02989149

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NC(CCc1ccccc1)C)CC(C)C

InChI:

InChI=1/C15H23NO/c1-12(2)11-15(17)16-13(3)9-10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8254 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.36103	SlogP: 3.16997	Reactive groups: 0

Topological Properties
Globularity: 0.05764	Sterimol/B1: 3.193	Sterimol/B2: 3.5103	Sterimol/B3: 4.54285
Sterimol/B4: 4.89078	Sterimol/L: 16.0174

Surface and Volume Properties
Accessible surface: 514.59	Positive charged surface: 344.441	Negative charged surface: 170.15	Volume: 262.625
Hydrophobic surface: 425.051	Hydrophilic surface: 89.539

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

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.