MMsINC Database Search


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MMsINC code: MMs03519192

Type: Neutral
Formula: C₁₉H₂₆N₅O₄+

SMILES:

O(CC(O)CN1C2=C(NC1=[N+](C)C)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C

InChI:

InChI=1/C19H25N5O4/c1-12-6-8-14(9-7-12)28-11-13(25)10-24-15-16(20-18(24)21(2)3)22(4)19(27)23(5)17(15)26/h6-9,13,25H,10-11H2,1-5H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.018 kcal/mol

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -2.75851	SlogP: -0.03908	Reactive groups: 0

Topological Properties
Globularity: 0.0568558	Sterimol/B1: 3.59386	Sterimol/B2: 4.32365	Sterimol/B3: 5.42088
Sterimol/B4: 6.73197	Sterimol/L: 18.8533

Surface and Volume Properties
Accessible surface: 664.34	Positive charged surface: 513.211	Negative charged surface: 151.129	Volume: 369.375
Hydrophobic surface: 544.495	Hydrophilic surface: 119.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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.