MMsINC Database Search


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MMsINC code: MMs02617964

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1-c1nc2CCCCc2cc1

InChI:

InChI=1/C15H15NO/c17-15-8-4-2-6-12(15)14-10-9-11-5-1-3-7-13(11)16-14/h2,4,6,8-10,17H,1,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2207 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.24878	SlogP: 3.33294	Reactive groups: 0

Topological Properties
Globularity: 0.0239468	Sterimol/B1: 2.91535	Sterimol/B2: 2.96037	Sterimol/B3: 3.55778
Sterimol/B4: 4.90428	Sterimol/L: 14.2271

Surface and Volume Properties
Accessible surface: 446.119	Positive charged surface: 282.431	Negative charged surface: 158.153	Volume: 228.875
Hydrophobic surface: 401.853	Hydrophilic surface: 44.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.