MMsINC Database Search


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MMsINC code: MMs00307045

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1cc(cc2)CC)c1cccnc1

InChI:

InChI=1/C25H26N4O/c1-3-5-15-30-21-11-9-19(10-12-21)24-22-16-18(4-2)8-13-23(22)27-25(29-28-24)20-7-6-14-26-17-20/h6-14,16-17H,3-5,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.602 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.70356	SlogP: 5.25677	Reactive groups: 0

Topological Properties
Globularity: 0.0463934	Sterimol/B1: 3.42948	Sterimol/B2: 3.67697	Sterimol/B3: 5.90122
Sterimol/B4: 9.02442	Sterimol/L: 19.451

Surface and Volume Properties
Accessible surface: 732.178	Positive charged surface: 508.149	Negative charged surface: 224.029	Volume: 406.5
Hydrophobic surface: 615.412	Hydrophilic surface: 116.766

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.