MMsINC Database Search


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MMsINC code: MMs00115207

Type: Neutral
Formula: C₁₉H₂₆N₄O₂+2

SMILES:

O=C(NCC[N+](C)(C)C)c1cc([n+](cc1)Cc1ccccc1)\C=N\O

InChI:

InChI=1/C19H24N4O2/c1-23(2,3)12-10-20-19(24)17-9-11-22(18(13-17)14-21-25)15-16-7-5-4-6-8-16/h4-9,11,13-14H,10,12,15H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.4 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -1.65215	SlogP: 1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.0571103	Sterimol/B1: 3.45421	Sterimol/B2: 4.44288	Sterimol/B3: 5.38707
Sterimol/B4: 6.25576	Sterimol/L: 17.7205

Surface and Volume Properties
Accessible surface: 630.356	Positive charged surface: 457.446	Negative charged surface: 172.91	Volume: 350.625
Hydrophobic surface: 421.423	Hydrophilic surface: 208.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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.