MMsINC Database Search


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MMsINC code: MMs00503129

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NCc1cc(ccc1C)C)C

InChI:

InChI=1/C11H15NO/c1-8-4-5-9(2)11(6-8)7-12-10(3)13/h4-6H,7H2,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7169 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.48621	SlogP: 2.20594	Reactive groups: 0

Topological Properties
Globularity: 0.101176	Sterimol/B1: 2.4479	Sterimol/B2: 3.04113	Sterimol/B3: 3.37779
Sterimol/B4: 6.60385	Sterimol/L: 12.4537

Surface and Volume Properties
Accessible surface: 410.815	Positive charged surface: 254.556	Negative charged surface: 156.259	Volume: 193
Hydrophobic surface: 353.528	Hydrophilic surface: 57.287

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.