MMsINC Database Search


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MMsINC code: MMs02662052

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NC(C)c1ccccc1)C1CC1

InChI:

InChI=1/C12H15NO/c1-9(10-5-3-2-4-6-10)13-12(14)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3431 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.16708	SlogP: 2.3693	Reactive groups: 0

Topological Properties
Globularity: 0.107307	Sterimol/B1: 2.22902	Sterimol/B2: 2.33436	Sterimol/B3: 4.3659
Sterimol/B4: 5.70491	Sterimol/L: 13.0922

Surface and Volume Properties
Accessible surface: 429.135	Positive charged surface: 257.317	Negative charged surface: 171.818	Volume: 205.25
Hydrophobic surface: 332.137	Hydrophilic surface: 96.998

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.