MMsINC Database Search


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MMsINC code: MMs01170481

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H24N4O2/c1-26(2)22-19-15-27(23(28)17-10-7-11-18(14-17)29-3)13-12-20(19)24-21(25-22)16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.095 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.40728	SlogP: 3.68307	Reactive groups: 0

Topological Properties
Globularity: 0.0908677	Sterimol/B1: 2.36176	Sterimol/B2: 2.37344	Sterimol/B3: 6.42936
Sterimol/B4: 8.29414	Sterimol/L: 17.7053

Surface and Volume Properties
Accessible surface: 657.53	Positive charged surface: 462.203	Negative charged surface: 189.791	Volume: 382.75
Hydrophobic surface: 604.106	Hydrophilic surface: 53.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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.