MMsINC Database Search


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MMsINC code: MMs03003934

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCCCCC)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-2-3-7-10-13-12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1696 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.09043	SlogP: 2.6066	Reactive groups: 0

Topological Properties
Globularity: 0.0164111	Sterimol/B1: 2.37615	Sterimol/B2: 2.37639	Sterimol/B3: 4.04347
Sterimol/B4: 4.04654	Sterimol/L: 15.9127

Surface and Volume Properties
Accessible surface: 454.017	Positive charged surface: 299.466	Negative charged surface: 154.552	Volume: 210.875
Hydrophobic surface: 387.871	Hydrophilic surface: 66.146

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.