MMsINC Database Search


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MMsINC code: MMs00885334

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(CCN(CCOC)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C25H28N4O2/c1-19-8-7-11-21(16-19)29-17-22(20-9-5-4-6-10-20)23-24(26-18-27-25(23)29)28(12-14-30-2)13-15-31-3/h4-11,16-18H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.627 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -6.95682	SlogP: 4.49512	Reactive groups: 0

Topological Properties
Globularity: 0.144723	Sterimol/B1: 2.87719	Sterimol/B2: 3.85132	Sterimol/B3: 6.14188
Sterimol/B4: 8.0237	Sterimol/L: 16.9783

Surface and Volume Properties
Accessible surface: 677.949	Positive charged surface: 499.336	Negative charged surface: 176.385	Volume: 423
Hydrophobic surface: 625.507	Hydrophilic surface: 52.442

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.