MMsINC Database Search


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MMsINC code: MMs00649123

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O(C)c1cc2c(c3c(nc2-c2cccnc2)n(nc3CC)-c2ccccc2)cc1OC

InChI:

InChI=1/C25H22N4O2/c1-4-20-23-18-13-21(30-2)22(31-3)14-19(18)24(16-9-8-12-26-15-16)27-25(23)29(28-20)17-10-6-5-7-11-17/h5-15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.038 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -6.99523	SlogP: 5.21527	Reactive groups: 0

Topological Properties
Globularity: 0.0495928	Sterimol/B1: 2.06786	Sterimol/B2: 2.46278	Sterimol/B3: 4.11962
Sterimol/B4: 12.4628	Sterimol/L: 16.5188

Surface and Volume Properties
Accessible surface: 661.197	Positive charged surface: 457.471	Negative charged surface: 186.92	Volume: 398
Hydrophobic surface: 590.955	Hydrophilic surface: 70.242

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.