MMsINC Database Search


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MMsINC code: MMs02215451

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(CC)C)c1ccccc1C

InChI:

InChI=1/C12H17NO/c1-4-10(3)13-12(14)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4993 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.86112	SlogP: 2.52332	Reactive groups: 0

Topological Properties
Globularity: 0.109897	Sterimol/B1: 2.34368	Sterimol/B2: 3.26419	Sterimol/B3: 5.00471
Sterimol/B4: 5.3262	Sterimol/L: 12.2028

Surface and Volume Properties
Accessible surface: 425.431	Positive charged surface: 273.783	Negative charged surface: 151.649	Volume: 208.125
Hydrophobic surface: 361.637	Hydrophilic surface: 63.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.