MMsINC Database Search


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MMsINC code: MMs02421232

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C1NC(CCC1)Cc1ccccc1

InChI:

InChI=1/C12H15NO/c14-12-8-4-7-11(13-12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4398 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.02678	SlogP: 1.89777	Reactive groups: 0

Topological Properties
Globularity: 0.0935598	Sterimol/B1: 2.57645	Sterimol/B2: 3.86795	Sterimol/B3: 4.083
Sterimol/B4: 4.18074	Sterimol/L: 12.1973

Surface and Volume Properties
Accessible surface: 402.205	Positive charged surface: 253.062	Negative charged surface: 149.143	Volume: 197
Hydrophobic surface: 348.09	Hydrophilic surface: 54.115

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.