MMsINC Database Search


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MMsINC code: MMs02949603

Type: Neutral
Formula: C₂₉H₂₂N₄O₂

SMILES:

O(C)c1cc2c(c3c(nc2-c2cccnc2)n(nc3-c2ccccc2)-c2ccccc2)cc1OC

InChI:

InChI=1/C29H22N4O2/c1-34-24-16-22-23(17-25(24)35-2)27(20-12-9-15-30-18-20)31-29-26(22)28(19-10-5-3-6-11-19)32-33(29)21-13-7-4-8-14-21/h3-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.943 kcal/mol

Physical Properties
Molecular Weight: 458.521 g/mol	logS: -8.87525	SlogP: 6.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0494877	Sterimol/B1: 3.06656	Sterimol/B2: 3.10996	Sterimol/B3: 6.03729
Sterimol/B4: 9.95301	Sterimol/L: 15.5392

Surface and Volume Properties
Accessible surface: 709.63	Positive charged surface: 455.178	Negative charged surface: 235.935	Volume: 441.875
Hydrophobic surface: 653.085	Hydrophilic surface: 56.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.