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MMsINC code: MMs01179988

Type: Neutral
Formula: C₁₉H₁₉N₄O₃+

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ncccc1)Cc1[nH+]ccn1C

InChI:

InChI=1/C19H18N4O3/c1-22-9-8-21-18(22)12-23(19(24)15-4-2-3-7-20-15)11-14-5-6-16-17(10-14)26-13-25-16/h2-10H,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.784 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -2.11636	SlogP: 2.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0734772	Sterimol/B1: 2.4711	Sterimol/B2: 2.53785	Sterimol/B3: 4.4423
Sterimol/B4: 10.6362	Sterimol/L: 15.1575

Surface and Volume Properties
Accessible surface: 583.039	Positive charged surface: 434.576	Negative charged surface: 148.463	Volume: 333.625
Hydrophobic surface: 413.084	Hydrophilic surface: 169.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01179989
COMGENEX-ZINC06677536