MMsINC Database Search


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MMsINC code: MMs02663205

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)C1CCCC1

InChI:

InChI=1/C15H16N2O/c18-15(12-5-1-2-6-12)17-13-9-3-7-11-8-4-10-16-14(11)13/h3-4,7-10,12H,1-2,5-6H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6136 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.51481	SlogP: 3.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0363142	Sterimol/B1: 2.55936	Sterimol/B2: 3.21984	Sterimol/B3: 3.30521
Sterimol/B4: 7.42463	Sterimol/L: 14.2274

Surface and Volume Properties
Accessible surface: 471.666	Positive charged surface: 323.63	Negative charged surface: 142.539	Volume: 242.25
Hydrophobic surface: 428.226	Hydrophilic surface: 43.44

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.