MMsINC Database Search


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MMsINC code: MMs03120174

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C25H24N4O2/c1-17-10-11-23(18(2)13-17)29-24(25(30)27-16-20-8-4-5-12-26-20)15-22(28-29)19-7-6-9-21(14-19)31-3/h4-15H,16H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.267 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.58047	SlogP: 4.75614	Reactive groups: 0

Topological Properties
Globularity: 0.0506588	Sterimol/B1: 2.47159	Sterimol/B2: 3.07888	Sterimol/B3: 4.79477
Sterimol/B4: 8.50233	Sterimol/L: 19.0286

Surface and Volume Properties
Accessible surface: 672.151	Positive charged surface: 438.533	Negative charged surface: 233.619	Volume: 407.625
Hydrophobic surface: 593.044	Hydrophilic surface: 79.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.