MMsINC Database Search


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

MMsINC code: MMs02846359

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC(CNC)c1cc2CCCCCc2cc1

InChI:

InChI=1/C14H21NO/c1-15-10-14(16)13-8-7-11-5-3-2-4-6-12(11)9-13/h7-9,14-16H,2-6,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0431 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.3143	SlogP: 2.30374	Reactive groups: 0

Topological Properties
Globularity: 0.106591	Sterimol/B1: 2.27264	Sterimol/B2: 3.37916	Sterimol/B3: 4.41984
Sterimol/B4: 5.32735	Sterimol/L: 13.9922

Surface and Volume Properties
Accessible surface: 461.07	Positive charged surface: 349.184	Negative charged surface: 111.886	Volume: 238.25
Hydrophobic surface: 396.156	Hydrophilic surface: 64.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02846360
PUBCHEM-ZINC02006224