MMsINC Database Search


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MMsINC code: MMs00137675

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H16N2O/c1-11-6-12(2)8-14(7-11)15(18)17-10-13-4-3-5-16-9-13/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2684 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.98861	SlogP: 2.89484	Reactive groups: 0

Topological Properties
Globularity: 0.0507627	Sterimol/B1: 1.969	Sterimol/B2: 3.57291	Sterimol/B3: 3.66392
Sterimol/B4: 7.38909	Sterimol/L: 15.2761

Surface and Volume Properties
Accessible surface: 501.722	Positive charged surface: 326.81	Negative charged surface: 174.913	Volume: 248.5
Hydrophobic surface: 439.309	Hydrophilic surface: 62.413

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.