MMsINC Database Search


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MMsINC code: MMs03483814

Type: Ionized
Formula: C₁₆H₂₀N₅O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C16H19N5O/c1-2-4-13-12(3-1)14-15(20-13)16(19-11-18-14)17-5-6-21-7-9-22-10-8-21/h1-4,11,20H,5-10H2,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2896 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -2.66582	SlogP: 0.4381	Reactive groups: 0

Topological Properties
Globularity: 0.0196436	Sterimol/B1: 3.04425	Sterimol/B2: 3.2898	Sterimol/B3: 4.30022
Sterimol/B4: 5.43188	Sterimol/L: 17.943

Surface and Volume Properties
Accessible surface: 554.424	Positive charged surface: 425.399	Negative charged surface: 123.459	Volume: 292.75
Hydrophobic surface: 413.825	Hydrophilic surface: 140.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03483813
PUBCHEM-ZINC06000115