MMsINC Database Search


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MMsINC code: MMs01183068

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1cc(C)c(N)cc1)c(ccc2)C

InChI:

InChI=1/C15H14N2O/c1-9-4-3-5-13-14(9)17-15(18-13)11-6-7-12(16)10(2)8-11/h3-8H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6608 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.74237	SlogP: 3.69384	Reactive groups: 0

Topological Properties
Globularity: 0.0069054	Sterimol/B1: 2.10407	Sterimol/B2: 2.25072	Sterimol/B3: 2.51215
Sterimol/B4: 6.74694	Sterimol/L: 14.4893

Surface and Volume Properties
Accessible surface: 474.138	Positive charged surface: 294.038	Negative charged surface: 180.1	Volume: 238.625
Hydrophobic surface: 389.972	Hydrophilic surface: 84.166

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