MMsINC Database Search


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MMsINC code: MMs00761126

Type: Ionized
Formula: C₁₉H₂₉N₄O₃+

SMILES:

O=C(N(C)C1CC[NH+](CC1)C)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C19H28N4O3/c1-20-12-8-16(9-13-20)21(2)19(24)15-6-7-17(18(14-15)23(25)26)22-10-4-3-5-11-22/h6-7,14,16H,3-5,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.798 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -3.32269	SlogP: 1.3342	Reactive groups: 0

Topological Properties
Globularity: 0.041095	Sterimol/B1: 3.35113	Sterimol/B2: 3.81458	Sterimol/B3: 3.86625
Sterimol/B4: 4.88736	Sterimol/L: 19.5081

Surface and Volume Properties
Accessible surface: 627.096	Positive charged surface: 479.327	Negative charged surface: 147.77	Volume: 359.75
Hydrophobic surface: 480.54	Hydrophilic surface: 146.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00761125
CHEMBRIDGE-ZINC04063608