MMsINC Database Search


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MMsINC code: MMs02498556

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(nc2ccc1)cc(cc3)C

InChI:

InChI=1/C18H20N4O/c1-12-7-8-14-16(11-12)20-15-6-4-5-13(17(15)21-14)18(23)19-9-10-22(2)3/h4-8,11H,9-10H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0446 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -2.99311	SlogP: 0.96572	Reactive groups: 0

Topological Properties
Globularity: 0.038487	Sterimol/B1: 2.5102	Sterimol/B2: 3.48145	Sterimol/B3: 3.56641
Sterimol/B4: 9.52623	Sterimol/L: 16.2978

Surface and Volume Properties
Accessible surface: 579.626	Positive charged surface: 419.756	Negative charged surface: 159.871	Volume: 314.375
Hydrophobic surface: 444.028	Hydrophilic surface: 135.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02498555
NCID-ZINC05808510