MMsINC Database Search


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MMsINC code: MMs00946332

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccc(N(C)C)cc3)C=C(C=C4)C)ccc2OC1

InChI:

InChI=1/C23H22N4O2/c1-15-10-11-27-21(12-15)25-22(16-4-7-18(8-5-16)26(2)3)23(27)24-17-6-9-19-20(13-17)29-14-28-19/h4-13,24H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.985 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.15539	SlogP: 4.976	Reactive groups: 0

Topological Properties
Globularity: 0.0462197	Sterimol/B1: 2.41493	Sterimol/B2: 3.52074	Sterimol/B3: 3.90532
Sterimol/B4: 12.6162	Sterimol/L: 16.6263

Surface and Volume Properties
Accessible surface: 664.109	Positive charged surface: 460.655	Negative charged surface: 203.453	Volume: 376.125
Hydrophobic surface: 581.113	Hydrophilic surface: 82.996

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.