MMsINC Database Search


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MMsINC code: MMs00521013

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1cc2c(nccc2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O/c1-12-4-6-13(7-5-12)17(20)19-15-8-9-16-14(11-15)3-2-10-18-16/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9636 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.41733	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.0146178	Sterimol/B1: 2.46449	Sterimol/B2: 2.94342	Sterimol/B3: 3.8066
Sterimol/B4: 4.57427	Sterimol/L: 17.1512

Surface and Volume Properties
Accessible surface: 507.864	Positive charged surface: 294.771	Negative charged surface: 207.696	Volume: 262.75
Hydrophobic surface: 448.162	Hydrophilic surface: 59.702

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.