MMsINC Database Search


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MMsINC code: MMs02121412

Type: Ionized
Formula: C₁₅H₂₃N₄O₂+

SMILES:

O(C)c1cc2c(ncnc2NCCC[NH+](C)C)cc1OC

InChI:

InChI=1/C15H22N4O2/c1-19(2)7-5-6-16-15-11-8-13(20-3)14(21-4)9-12(11)17-10-18-15/h8-10H,5-7H2,1-4H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7616 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -2.41817	SlogP: 0.5935	Reactive groups: 0

Topological Properties
Globularity: 0.029177	Sterimol/B1: 2.49154	Sterimol/B2: 4.21758	Sterimol/B3: 5.86268
Sterimol/B4: 6.04993	Sterimol/L: 17.9467

Surface and Volume Properties
Accessible surface: 585.251	Positive charged surface: 516.67	Negative charged surface: 63.3516	Volume: 299.25
Hydrophobic surface: 426.441	Hydrophilic surface: 158.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02121411
KEYORGANICS-ZINC04084956