MMsINC Database Search


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MMsINC code: MMs03032499

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(cnc3NCCC[NH+](C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5999 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -2.13884	SlogP: 2.04622	Reactive groups: 0

Topological Properties
Globularity: 0.0212263	Sterimol/B1: 2.51431	Sterimol/B2: 2.96346	Sterimol/B3: 3.29692
Sterimol/B4: 10.1931	Sterimol/L: 16.7208

Surface and Volume Properties
Accessible surface: 600.441	Positive charged surface: 465.551	Negative charged surface: 123.113	Volume: 326.5
Hydrophobic surface: 469.726	Hydrophilic surface: 130.715

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:

MMs03032498
PUBCHEM-ZINC03644717