MMsINC Database Search


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

MMsINC code: MMs02863435

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(N)C(CCc1ccccc1)CCC

InChI:

InChI=1/C13H19NO/c1-2-6-12(13(14)15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H2,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5718 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.32782	SlogP: 2.52077	Reactive groups: 0

Topological Properties
Globularity: 0.0826278	Sterimol/B1: 2.22509	Sterimol/B2: 2.86358	Sterimol/B3: 3.97655
Sterimol/B4: 6.8643	Sterimol/L: 14.2331

Surface and Volume Properties
Accessible surface: 460.5	Positive charged surface: 302.445	Negative charged surface: 158.055	Volume: 226
Hydrophobic surface: 344.207	Hydrophilic surface: 116.293

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.