MMsINC Database Search


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MMsINC code: MMs02891370

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NC(CCCCC)C)c1ccccc1C

InChI:

InChI=1/C15H23NO/c1-4-5-6-10-13(3)16-15(17)14-11-8-7-9-12(14)2/h7-9,11,13H,4-6,10H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3254 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.40678	SlogP: 3.69362	Reactive groups: 0

Topological Properties
Globularity: 0.114897	Sterimol/B1: 2.61775	Sterimol/B2: 3.59894	Sterimol/B3: 4.27347
Sterimol/B4: 7.33947	Sterimol/L: 14.7552

Surface and Volume Properties
Accessible surface: 516.606	Positive charged surface: 357.523	Negative charged surface: 159.083	Volume: 264
Hydrophobic surface: 454.541	Hydrophilic surface: 62.065

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.