MMsINC Database Search


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MMsINC code: MMs03550941

Type: Neutral
Formula: C₂₅H₂₅N₄O₂+

SMILES:

O(C)c1ccc(-[n+]2c3-c([nH]c(C)c(C(=O)\C=C/N(C)C)c3-c3ccccc3)n
c2)cc1

InChI:

InChI=1/C25H24N4O2/c1-17-22(21(30)14-15-28(2)3)23(18-8-6-5-7-9-18)24-25(27-17)26-16-29(24)19-10-12-20(31-4)13-11-19/h5-16H,1-4H3/p+1/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=631.243 kcal/mol

Physical Properties
Molecular Weight: 413.501 g/mol	logS: -6.7425	SlogP: 4.03322	Reactive groups: 1

Topological Properties
Globularity: 0.0756408	Sterimol/B1: 3.0255	Sterimol/B2: 3.60504	Sterimol/B3: 4.29224
Sterimol/B4: 8.24057	Sterimol/L: 15.4863

Surface and Volume Properties
Accessible surface: 628.025	Positive charged surface: 483.422	Negative charged surface: 143.508	Volume: 401.875
Hydrophobic surface: 558.958	Hydrophilic surface: 69.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.