MMsINC Database Search


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MMsINC code: MMs01218019

Type: Ionized
Formula: C₁₅H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C15H20N4O/c1-12-14(15(20)16-9-10-18(2)3)11-17-19(12)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6909 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -1.87181	SlogP: 0.05502	Reactive groups: 0

Topological Properties
Globularity: 0.0425916	Sterimol/B1: 2.12051	Sterimol/B2: 2.32242	Sterimol/B3: 4.49064
Sterimol/B4: 5.95201	Sterimol/L: 17.9351

Surface and Volume Properties
Accessible surface: 548.565	Positive charged surface: 400.783	Negative charged surface: 147.782	Volume: 285.875
Hydrophobic surface: 434.345	Hydrophilic surface: 114.22

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:

MMs01218018
COMGENEX-ZINC06869741