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MMsINC code: MMs01578289

Type: Neutral
Formula: C₁₉H₂₆N₄O₃+2

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C19H24N4O3/c1-25-15-6-7-17(26-2)16(13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.376 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -2.46055	SlogP: -0.1385	Reactive groups: 0

Topological Properties
Globularity: 0.0355531	Sterimol/B1: 2.54919	Sterimol/B2: 3.46053	Sterimol/B3: 3.53406
Sterimol/B4: 9.40555	Sterimol/L: 19.376

Surface and Volume Properties
Accessible surface: 657.36	Positive charged surface: 537.504	Negative charged surface: 119.856	Volume: 358.25
Hydrophobic surface: 541.151	Hydrophilic surface: 116.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01578290
ENAMINE-ZINC05043356