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MMsINC code: MMs02498568

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(cc2nc3c(nc12)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1103 kcal/mol

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

Topological Properties
Globularity: 0.044877	Sterimol/B1: 2.13109	Sterimol/B2: 3.52274	Sterimol/B3: 3.55189
Sterimol/B4: 11.2569	Sterimol/L: 15.19

Surface and Volume Properties
Accessible surface: 580.472	Positive charged surface: 419.052	Negative charged surface: 161.42	Volume: 314.375
Hydrophobic surface: 447.68	Hydrophilic surface: 132.792

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:

MMs02498567
NCID-ZINC05808518