MMsINC Database Search


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MMsINC code: MMs00783000

Type: Ionized
Formula: C₁₈H₂₁N₄O₃+

SMILES:

O=C(Nc1ccccc1N1CC[NH+](CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N4O3/c1-20-10-12-21(13-11-20)17-5-3-2-4-16(17)19-18(23)14-6-8-15(9-7-14)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.597 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -4.09485	SlogP: 1.1818	Reactive groups: 0

Topological Properties
Globularity: 0.095087	Sterimol/B1: 2.16463	Sterimol/B2: 3.45961	Sterimol/B3: 3.56223
Sterimol/B4: 10.7801	Sterimol/L: 15.3865

Surface and Volume Properties
Accessible surface: 575.217	Positive charged surface: 361.691	Negative charged surface: 213.526	Volume: 329.875
Hydrophobic surface: 408.377	Hydrophilic surface: 166.84

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

MMs00782999
CHEMBRIDGE-ZINC04748772