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MMsINC code: MMs02356999

Type: Neutral
Formula: C₂₀H₂₉N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1)cccc2)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C20H28N2/c1-16(2)7-6-8-17(3)11-13-21-14-12-18-15-22-20-10-5-4-9-19(18)20/h4-5,7,9-11,15,21-22H,6,8,12-14H2,1-3H3/p+1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8059 kcal/mol

Physical Properties
Molecular Weight: 297.466 g/mol	logS: -4.46325	SlogP: 3.96647	Reactive groups: 0

Topological Properties
Globularity: 0.0534396	Sterimol/B1: 2.59748	Sterimol/B2: 2.89278	Sterimol/B3: 5.13445
Sterimol/B4: 6.70305	Sterimol/L: 19.7364

Surface and Volume Properties
Accessible surface: 651.703	Positive charged surface: 453.901	Negative charged surface: 193.501	Volume: 341.875
Hydrophobic surface: 552.95	Hydrophilic surface: 98.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules

MMs02357000
NCID-ZINC01734713