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MMsINC code: MMs03417961

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(cnc3NCCC[NH2+]CC)C

InChI:

InChI=1/C18H24N4O/c1-4-19-8-5-9-20-18-16-14-10-13(23-3)6-7-15(14)22-17(16)12(2)11-21-18/h6-7,10-11,19,22H,4-5,8-9H2,1-3H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7109 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -2.85342	SlogP: 2.41842	Reactive groups: 0

Topological Properties
Globularity: 0.014171	Sterimol/B1: 2.38456	Sterimol/B2: 2.39456	Sterimol/B3: 6.4272
Sterimol/B4: 7.51349	Sterimol/L: 17.55

Surface and Volume Properties
Accessible surface: 627.377	Positive charged surface: 481.508	Negative charged surface: 133.933	Volume: 327.625
Hydrophobic surface: 519.718	Hydrophilic surface: 107.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03417960
PUBCHEM-ZINC05853052