MMsINC Database Search


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MMsINC code: MMs00630318

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC1CCCC1)c1cc(cc(c1)C)C

InChI:

InChI=1/C14H19NO/c1-10-7-11(2)9-12(8-10)14(16)15-13-5-3-4-6-13/h7-9,13H,3-6H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.741 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.43477	SlogP: 2.97584	Reactive groups: 0

Topological Properties
Globularity: 0.0604966	Sterimol/B1: 1.969	Sterimol/B2: 3.29701	Sterimol/B3: 3.69973
Sterimol/B4: 7.03451	Sterimol/L: 14.0924

Surface and Volume Properties
Accessible surface: 474.146	Positive charged surface: 317.116	Negative charged surface: 157.031	Volume: 237.5
Hydrophobic surface: 441.035	Hydrophilic surface: 33.111

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.