MMsINC Database Search


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MMsINC code: MMs02521731

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCC(C)C)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3084 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.79715	SlogP: 2.30969	Reactive groups: 0

Topological Properties
Globularity: 0.0620176	Sterimol/B1: 2.49953	Sterimol/B2: 3.24018	Sterimol/B3: 3.9834
Sterimol/B4: 4.40026	Sterimol/L: 15.7636

Surface and Volume Properties
Accessible surface: 475.889	Positive charged surface: 321.399	Negative charged surface: 154.49	Volume: 228.875
Hydrophobic surface: 397.284	Hydrophilic surface: 78.605

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.