MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02867925

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NCCC(C)C)C(CC)c1ccccc1

InChI:

InChI=1/C15H23NO/c1-4-14(13-8-6-5-7-9-13)15(17)16-11-10-12(2)3/h5-9,12,14H,4,10-11H2,1-3H3,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3596 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.86889	SlogP: 3.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0700483	Sterimol/B1: 2.38701	Sterimol/B2: 3.68509	Sterimol/B3: 3.80047
Sterimol/B4: 6.61395	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 517.161	Positive charged surface: 354.135	Negative charged surface: 163.025	Volume: 263
Hydrophobic surface: 421.95	Hydrophilic surface: 95.211

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.