MMsINC Database Search


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MMsINC code: MMs00782853

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C25H22N4O/c1-15-12-16(2)23(17(3)13-15)28-22(30)14-29-21-11-7-4-8-18(21)24-25(29)27-20-10-6-5-9-19(20)26-24/h4-13H,14H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.629 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.18438	SlogP: 5.56806	Reactive groups: 0

Topological Properties
Globularity: 0.0981411	Sterimol/B1: 2.38502	Sterimol/B2: 4.48735	Sterimol/B3: 5.69877
Sterimol/B4: 8.70814	Sterimol/L: 16.7836

Surface and Volume Properties
Accessible surface: 672.343	Positive charged surface: 400.133	Negative charged surface: 266.944	Volume: 389.75
Hydrophobic surface: 611.761	Hydrophilic surface: 60.582

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: 0

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Ions/Tautomers related molecules: no related molecules available.