MMsINC Database Search


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MMsINC code: MMs03524916

Type: Ionized
Formula: C₁₆H₂₁N₄O+

SMILES:

OCC[NH2+]CCNc1ncc(c2[nH]c3c(c12)cccc3)C

InChI:

InChI=1/C16H20N4O/c1-11-10-19-16(18-7-6-17-8-9-21)14-12-4-2-3-5-13(12)20-15(11)14/h2-5,10,17,20-21H,6-9H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2227 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -2.07152	SlogP: 0.99212	Reactive groups: 0

Topological Properties
Globularity: 0.0173377	Sterimol/B1: 2.14249	Sterimol/B2: 2.76561	Sterimol/B3: 2.90254
Sterimol/B4: 9.55249	Sterimol/L: 16.3981

Surface and Volume Properties
Accessible surface: 566.589	Positive charged surface: 412.089	Negative charged surface: 142.797	Volume: 289.75
Hydrophobic surface: 447.348	Hydrophilic surface: 119.241

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03524915
PUBCHEM-ZINC06072049