MMsINC Database Search


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MMsINC code: MMs00269232

Type: Ionized
Formula: C₁₇H₂₅N₄O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCC1)CCC

InChI:

InChI=1/C17H24N4O/c1-3-6-17(22)18-13-7-8-15-14(11-13)19-16(20(15)2)12-21-9-4-5-10-21/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2114 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -2.85629	SlogP: 2.1162	Reactive groups: 0

Topological Properties
Globularity: 0.0316325	Sterimol/B1: 3.28039	Sterimol/B2: 3.35468	Sterimol/B3: 3.5768
Sterimol/B4: 7.48402	Sterimol/L: 17.6415

Surface and Volume Properties
Accessible surface: 600.397	Positive charged surface: 470.873	Negative charged surface: 129.524	Volume: 315.25
Hydrophobic surface: 497.03	Hydrophilic surface: 103.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00269231
ASINEX-ZINC02331549