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MMsINC code: MMs01381929

Type: Neutral
Formula: C₁₉H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)CNCc1ncccc1)CCCC

InChI:

InChI=1/C19H26N6O2/c1-3-5-11-25-17-16(18(26)23-19(25)27)24(10-4-2)15(22-17)13-20-12-14-8-6-7-9-21-14/h6-9,20H,3-5,10-13H2,1-2H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.88726 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -2.6025	SlogP: 3.247	Reactive groups: 0

Topological Properties
Globularity: 0.11251	Sterimol/B1: 2.60058	Sterimol/B2: 2.65839	Sterimol/B3: 5.28153
Sterimol/B4: 10.0253	Sterimol/L: 14.8772

Surface and Volume Properties
Accessible surface: 661.873	Positive charged surface: 476.491	Negative charged surface: 185.381	Volume: 362.5
Hydrophobic surface: 471.019	Hydrophilic surface: 190.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs01381930
ENAMINE-ZINC03339083