MMsINC Database Search


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MMsINC code: MMs00453908

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1Nc2c(ccc(c2)C)C(Nc2cc(ccc2)C)=C1

InChI:

InChI=1/C17H16N2O/c1-11-4-3-5-13(8-11)18-16-10-17(20)19-15-9-12(2)6-7-14(15)16/h3-10H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1335 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.81938	SlogP: 3.70854	Reactive groups: 0

Topological Properties
Globularity: 0.0887438	Sterimol/B1: 2.52879	Sterimol/B2: 4.24828	Sterimol/B3: 4.57252
Sterimol/B4: 6.64453	Sterimol/L: 13.8805

Surface and Volume Properties
Accessible surface: 491.265	Positive charged surface: 297.035	Negative charged surface: 194.23	Volume: 264
Hydrophobic surface: 398.91	Hydrophilic surface: 92.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.