MMsINC Database Search


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MMsINC code: MMs00402200

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

Oc1c2c(ncc1NC(=O)NCC[NH+](CC)CC)c(ccc2)C

InChI:

InChI=1/C17H24N4O2/c1-4-21(5-2)10-9-18-17(23)20-14-11-19-15-12(3)7-6-8-13(15)16(14)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,22)(H2,18,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5483 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.34317	SlogP: 1.29502	Reactive groups: 0

Topological Properties
Globularity: 0.0472546	Sterimol/B1: 2.4052	Sterimol/B2: 3.62474	Sterimol/B3: 5.08646
Sterimol/B4: 5.62862	Sterimol/L: 17.591

Surface and Volume Properties
Accessible surface: 610.973	Positive charged surface: 448.783	Negative charged surface: 156.692	Volume: 325.625
Hydrophobic surface: 448.576	Hydrophilic surface: 162.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00402199
ASINEX-ZINC04907486