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MMsINC code: MMs03287788

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(C)c1cc2c(-n3c4c(C2=O)c(NCCN(CC)CC)ccc4nc3C)cc1

InChI:

InChI=1/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13,23H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.808 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.3412	SlogP: 3.64062	Reactive groups: 0

Topological Properties
Globularity: 0.0294452	Sterimol/B1: 2.19058	Sterimol/B2: 3.95015	Sterimol/B3: 5.21521
Sterimol/B4: 8.02637	Sterimol/L: 17.9573

Surface and Volume Properties
Accessible surface: 657.752	Positive charged surface: 460.722	Negative charged surface: 197.03	Volume: 375.25
Hydrophobic surface: 539.059	Hydrophilic surface: 118.693

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

MMs03287789
PUBCHEM-ZINC05499390