MMsINC Database Search


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MMsINC code: MMs00410188

Type: Ionized
Formula: C₁₉H₂₅N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1C)C)N1CC[NH2+]CC1)C

InChI:

InChI=1/C19H24N6O2/c1-12-4-5-13(2)14(10-12)11-25-15-16(23(3)19(27)22-17(15)26)21-18(25)24-8-6-20-7-9-24/h4-5,10,20H,6-9,11H2,1-3H3,(H,22,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7222 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -3.9306	SlogP: 0.49764	Reactive groups: 0

Topological Properties
Globularity: 0.420373	Sterimol/B1: 2.08983	Sterimol/B2: 3.78462	Sterimol/B3: 7.73104
Sterimol/B4: 9.09248	Sterimol/L: 12.478

Surface and Volume Properties
Accessible surface: 603.89	Positive charged surface: 462.725	Negative charged surface: 141.166	Volume: 357.5
Hydrophobic surface: 413.384	Hydrophilic surface: 190.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00410187
ASINEX-ZINC04945238