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MMsINC code: MMs01677611

Type: Neutral
Formula: C₁₉H₁₉N₄O₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1[nH]ncc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H18N4O3/c1-24-15-8-11(9-16(25-2)18(15)26-3)17-12(10-20-23-17)19-21-13-6-4-5-7-14(13)22-19/h4-10H,1-3H3,(H,20,23)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2966 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -5.44821	SlogP: 3.0649	Reactive groups: 0

Topological Properties
Globularity: 0.180423	Sterimol/B1: 2.12796	Sterimol/B2: 4.57645	Sterimol/B3: 6.73606
Sterimol/B4: 6.91788	Sterimol/L: 14.8769

Surface and Volume Properties
Accessible surface: 601.489	Positive charged surface: 459.576	Negative charged surface: 141.913	Volume: 333.625
Hydrophobic surface: 474.712	Hydrophilic surface: 126.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01677612
ENAMINE-ZINC06584179