MMsINC Database Search


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MMsINC code: MMs02668375

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(Nc1ccc(cc1)CC)CCC

InChI:

InChI=1/C12H17NO/c1-3-5-12(14)13-11-8-6-10(4-2)7-9-11/h6-9H,3-5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4255 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.30046	SlogP: 2.98757	Reactive groups: 0

Topological Properties
Globularity: 0.031419	Sterimol/B1: 2.79602	Sterimol/B2: 2.90699	Sterimol/B3: 3.30254
Sterimol/B4: 4.36271	Sterimol/L: 15.6716

Surface and Volume Properties
Accessible surface: 449.716	Positive charged surface: 305.858	Negative charged surface: 143.858	Volume: 207.625
Hydrophobic surface: 359.23	Hydrophilic surface: 90.486

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.