MMsINC Database Search


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MMsINC code: MMs03392585

Type: Neutral
Formula: C₂₄H₂₅N₄O₂+

SMILES:

o1c2nc[n+](CCN3CCOCC3)c(N)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H24N4O2/c25-23-21-20(18-7-3-1-4-8-18)22(19-9-5-2-6-10-19)30-24(21)26-17-28(23)12-11-27-13-15-29-16-14-27/h1-10,17,25H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.427 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -7.41026	SlogP: 3.6301	Reactive groups: 0

Topological Properties
Globularity: 0.0592197	Sterimol/B1: 2.54963	Sterimol/B2: 3.28112	Sterimol/B3: 3.89187
Sterimol/B4: 8.9709	Sterimol/L: 18.8587

Surface and Volume Properties
Accessible surface: 670.457	Positive charged surface: 483.418	Negative charged surface: 182.322	Volume: 393.25
Hydrophobic surface: 559.433	Hydrophilic surface: 111.024

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.