MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02857349

Type: Ionized
Formula: C₂₂H₃₃N₂+

SMILES:

[NH+](CCNCC(C\C=C\C)c1c2c(ccc1)cccc2)(CC)CC

InChI:

InChI=1/C22H32N2/c1-4-7-11-20(18-23-16-17-24(5-2)6-3)22-15-10-13-19-12-8-9-14-21(19)22/h4,7-10,12-15,20,23H,5-6,11,16-18H2,1-3H3/p+1/b7-4+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.144 kcal/mol

Physical Properties
Molecular Weight: 325.52 g/mol	logS: -4.80266	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.108508	Sterimol/B1: 4.21291	Sterimol/B2: 5.04222	Sterimol/B3: 5.28315
Sterimol/B4: 7.8159	Sterimol/L: 15.3538

Surface and Volume Properties
Accessible surface: 688.672	Positive charged surface: 480.093	Negative charged surface: 199.573	Volume: 379
Hydrophobic surface: 596.85	Hydrophilic surface: 91.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02857348
PUBCHEM-ZINC02023599