MMsINC Database Search


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MMsINC code: MMs02498540

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(nc2ccc1)cccc3C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5166 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -2.67966	SlogP: 0.96572	Reactive groups: 0

Topological Properties
Globularity: 0.0479689	Sterimol/B1: 2.78369	Sterimol/B2: 3.05426	Sterimol/B3: 4.03122
Sterimol/B4: 9.50534	Sterimol/L: 15.2694

Surface and Volume Properties
Accessible surface: 565.987	Positive charged surface: 406.283	Negative charged surface: 159.703	Volume: 312.25
Hydrophobic surface: 430.89	Hydrophilic surface: 135.097

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:

MMs02498539
NCID-ZINC05808499