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MMsINC code: MMs01072009

Type: Ionized
Formula: C₂₀H₃₀N₃O+

SMILES:

O=C(NCCC[NH+]1CCCCC1C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O/c1-14-7-4-5-11-23(14)12-6-10-21-20(24)17-8-9-19-18(13-17)15(2)16(3)22-19/h8-9,13-14,22H,4-7,10-12H2,1-3H3,(H,21,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3687 kcal/mol

Physical Properties
Molecular Weight: 328.48 g/mol	logS: -3.4514	SlogP: 2.36194	Reactive groups: 0

Topological Properties
Globularity: 0.0520145	Sterimol/B1: 2.43235	Sterimol/B2: 3.13184	Sterimol/B3: 5.59746
Sterimol/B4: 5.62711	Sterimol/L: 19.7607

Surface and Volume Properties
Accessible surface: 648.959	Positive charged surface: 471.363	Negative charged surface: 171.941	Volume: 352
Hydrophobic surface: 543.382	Hydrophilic surface: 105.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01072008
CHEMDIV-ZINC07007391