MMsINC Database Search


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MMsINC code: MMs00939770

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

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

InChI:

InChI=1/C24H26N4O2/c1-29-15-13-27(14-16-30-2)23-22-21(19-9-5-3-6-10-19)17-28(24(22)26-18-25-23)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.988 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -6.4829	SlogP: 4.1867	Reactive groups: 0

Topological Properties
Globularity: 0.181002	Sterimol/B1: 2.04588	Sterimol/B2: 2.2827	Sterimol/B3: 6.87562
Sterimol/B4: 9.24528	Sterimol/L: 17.4448

Surface and Volume Properties
Accessible surface: 656.785	Positive charged surface: 490.293	Negative charged surface: 165.192	Volume: 407.75
Hydrophobic surface: 597.099	Hydrophilic surface: 59.686

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.