MMsINC Database Search


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MMsINC code: MMs03139963

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(NCc1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C17H16N2O/c20-17(18-12-14-6-2-1-3-7-14)13-19-11-10-15-8-4-5-9-16(15)19/h1-11H,12-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9392 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.50926	SlogP: 3.4905	Reactive groups: 0

Topological Properties
Globularity: 0.0346775	Sterimol/B1: 2.88848	Sterimol/B2: 3.56505	Sterimol/B3: 4.34409
Sterimol/B4: 5.05056	Sterimol/L: 16.5774

Surface and Volume Properties
Accessible surface: 529.039	Positive charged surface: 303.113	Negative charged surface: 220.556	Volume: 268.375
Hydrophobic surface: 469.235	Hydrophilic surface: 59.804

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.