MMsINC Database Search


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MMsINC code: MMs02867276

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCc1ccccc1)CCCC

InChI:

InChI=1/C13H19NO/c1-2-3-9-13(15)14-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3061 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.83205	SlogP: 2.53547	Reactive groups: 0

Topological Properties
Globularity: 0.0473997	Sterimol/B1: 2.20914	Sterimol/B2: 3.61727	Sterimol/B3: 3.62629
Sterimol/B4: 3.99866	Sterimol/L: 17.1835

Surface and Volume Properties
Accessible surface: 483.623	Positive charged surface: 333.257	Negative charged surface: 150.366	Volume: 231
Hydrophobic surface: 412.265	Hydrophilic surface: 71.358

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.