MMsINC Database Search


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MMsINC code: MMs00059738

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cccnc1

InChI:

InChI=1/C15H14N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h1-6,8,10H,7,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4898 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.11865	SlogP: 2.54647	Reactive groups: 0

Topological Properties
Globularity: 0.0977809	Sterimol/B1: 2.51959	Sterimol/B2: 3.50109	Sterimol/B3: 4.11348
Sterimol/B4: 5.93322	Sterimol/L: 13.1621

Surface and Volume Properties
Accessible surface: 451.719	Positive charged surface: 293.102	Negative charged surface: 158.617	Volume: 234.875
Hydrophobic surface: 401.848	Hydrophilic surface: 49.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.