MMsINC Database Search


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MMsINC code: MMs03287789

Type: Tautomer
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O(C)c1cc2c(-[n+]3c4c(C2=O)c(NCCN(CC)CC)ccc4[nH]c3C)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/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.226 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.31681	SlogP: 3.05972	Reactive groups: 0

Topological Properties
Globularity: 0.0310176	Sterimol/B1: 2.52875	Sterimol/B2: 4.91245	Sterimol/B3: 5.06713
Sterimol/B4: 7.02192	Sterimol/L: 17.9167

Surface and Volume Properties
Accessible surface: 670.544	Positive charged surface: 496.248	Negative charged surface: 174.296	Volume: 377.75
Hydrophobic surface: 517.601	Hydrophilic surface: 152.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs03287788
PUBCHEM-ZINC05499390