MMsINC Database Search


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MMsINC code: MMs03212475

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1cc2C3=C4C(C=CC3Nc2cc1)=CN(C=C4)C

InChI:

InChI=1/C17H16N2O/c1-19-8-7-13-11(10-19)3-5-16-17(13)14-9-12(20-2)4-6-15(14)18-16/h3-10,16,18H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.506 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.13524	SlogP: 3.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0339158	Sterimol/B1: 2.41807	Sterimol/B2: 2.83688	Sterimol/B3: 3.63696
Sterimol/B4: 7.09236	Sterimol/L: 14.6114

Surface and Volume Properties
Accessible surface: 492.248	Positive charged surface: 348.659	Negative charged surface: 135.121	Volume: 265.75
Hydrophobic surface: 442.087	Hydrophilic surface: 50.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.