MMsINC Database Search


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MMsINC code: MMs03310290

Type: Neutral
Formula: C₂₆H₂₈N₅O+

SMILES:

O(C)c1ccc(N=Nc2cc3n(C)c([n+](c3cc2)C)\C=C\c2ccc(N(C)C)cc2)cc
1

InChI:

InChI=1/C26H28N5O/c1-29(2)22-12-6-19(7-13-22)8-17-26-30(3)24-16-11-21(18-25(24)31(26)4)28-27-20-9-14-23(32-5)15-10-20/h6-18H,1-5H3/q+1/b28-27+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.033 kcal/mol

Physical Properties
Molecular Weight: 426.544 g/mol	logS: -5.5179	SlogP: 6.3816	Reactive groups: 0

Topological Properties
Globularity: 0.00395324	Sterimol/B1: 2.51292	Sterimol/B2: 2.90195	Sterimol/B3: 3.06127
Sterimol/B4: 7.10634	Sterimol/L: 25.442

Surface and Volume Properties
Accessible surface: 769.926	Positive charged surface: 558.479	Negative charged surface: 211.447	Volume: 436
Hydrophobic surface: 697.777	Hydrophilic surface: 72.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.