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MMsINC code: MMs02428212

Type: Ionized
Formula: C₂₀H₃₀N₃O₂+

SMILES:

O=C/1c2c(nccc2)C(=O)C\C\1=N/CCC[NH+](CCCC)CCCC

InChI:

InChI=1/C20H29N3O2/c1-3-5-12-23(13-6-4-2)14-8-11-21-17-15-18(24)19-16(20(17)25)9-7-10-22-19/h7,9-10H,3-6,8,11-15H2,1-2H3/p+1/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.047 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.51003	SlogP: 2.1669	Reactive groups: 0

Topological Properties
Globularity: 0.084358	Sterimol/B1: 2.28106	Sterimol/B2: 2.77129	Sterimol/B3: 5.58068
Sterimol/B4: 10.8528	Sterimol/L: 17.3377

Surface and Volume Properties
Accessible surface: 686.795	Positive charged surface: 502.572	Negative charged surface: 184.223	Volume: 367
Hydrophobic surface: 511.275	Hydrophilic surface: 175.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02428211
NCID-ZINC05012930