MMsINC Database Search


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

MMsINC code: MMs02677235

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NC1CC(CCC1)C)c1ccccc1C

InChI:

InChI=1/C15H21NO/c1-11-6-5-8-13(10-11)16-15(17)14-9-4-3-7-12(14)2/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3,(H,16,17)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.705 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.99129	SlogP: 3.30352	Reactive groups: 0

Topological Properties
Globularity: 0.100699	Sterimol/B1: 2.1612	Sterimol/B2: 3.29962	Sterimol/B3: 4.33422
Sterimol/B4: 6.7333	Sterimol/L: 13.4643

Surface and Volume Properties
Accessible surface: 467.297	Positive charged surface: 316.179	Negative charged surface: 151.118	Volume: 249.25
Hydrophobic surface: 428.049	Hydrophilic surface: 39.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.