MMsINC Database Search


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MMsINC code: MMs03267516

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCCCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7337 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.5186	SlogP: 2.53547	Reactive groups: 0

Topological Properties
Globularity: 0.0487515	Sterimol/B1: 2.59242	Sterimol/B2: 3.61781	Sterimol/B3: 3.62609
Sterimol/B4: 3.94948	Sterimol/L: 17.1763

Surface and Volume Properties
Accessible surface: 486.901	Positive charged surface: 329.177	Negative charged surface: 157.723	Volume: 228.375
Hydrophobic surface: 415.607	Hydrophilic surface: 71.294

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

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.