MMsINC Database Search


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MMsINC code: MMs00306655

Type: Neutral
Formula: C₁₉H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NCCN(CC)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5092 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -3.51273	SlogP: 2.2511	Reactive groups: 0

Topological Properties
Globularity: 0.119569	Sterimol/B1: 2.56869	Sterimol/B2: 5.32676	Sterimol/B3: 5.87751
Sterimol/B4: 7.47211	Sterimol/L: 14.9813

Surface and Volume Properties
Accessible surface: 658.915	Positive charged surface: 471.52	Negative charged surface: 187.394	Volume: 360.625
Hydrophobic surface: 462.148	Hydrophilic surface: 196.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00306656
ASINEX-ZINC04129035