MMsINC Database Search


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MMsINC code: MMs03424630

Type: Neutral
Formula: C₁₉H₂₅N₄O₅+

SMILES:

O(C)c1cc(OC)c(OC)cc1-c1[n+](c2c([nH]1)N(CCCC)C(=O)NC2=O)C

InChI:

InChI=1/C19H24N4O5/c1-6-7-8-23-17-15(18(24)21-19(23)25)22(2)16(20-17)11-9-13(27-4)14(28-5)10-12(11)26-3/h9-10H,6-8H2,1-5H3,(H,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6472 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.65093	SlogP: 2.3611	Reactive groups: 0

Topological Properties
Globularity: 0.163476	Sterimol/B1: 2.44363	Sterimol/B2: 2.47721	Sterimol/B3: 6.80504
Sterimol/B4: 8.61025	Sterimol/L: 15.8021

Surface and Volume Properties
Accessible surface: 655.065	Positive charged surface: 536.094	Negative charged surface: 118.971	Volume: 362.625
Hydrophobic surface: 458.848	Hydrophilic surface: 196.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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.