MMsINC Database Search


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MMsINC code: MMs02733409

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cccc(C)c3O)ccc1C)cc(cc2)C

InChI:

InChI=1/C23H20N2O2/c1-14-7-10-21-20(11-14)25-23(27-21)19-12-18(9-8-15(19)2)24-13-17-6-4-5-16(3)22(17)26/h4-13,26H,1-3H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.531 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.37165	SlogP: 5.87626	Reactive groups: 0

Topological Properties
Globularity: 0.0400115	Sterimol/B1: 2.32761	Sterimol/B2: 2.55006	Sterimol/B3: 4.69672
Sterimol/B4: 8.97121	Sterimol/L: 18.6621

Surface and Volume Properties
Accessible surface: 658.255	Positive charged surface: 398.501	Negative charged surface: 259.754	Volume: 354.125
Hydrophobic surface: 583.442	Hydrophilic surface: 74.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.