MMsINC Database Search


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

MMsINC code: MMs03191140

Type: Ionized
Formula: C₂₁H₂₈N₂+2

SMILES:

[NH+]12C(CCC1)C([NH+](CC2)Cc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C21H26N2/c1-17-21-8-5-13-22(21)14-15-23(17)16-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3/p+2/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.253 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -4.56025	SlogP: 1.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0527484	Sterimol/B1: 2.20037	Sterimol/B2: 3.07561	Sterimol/B3: 4.29897
Sterimol/B4: 6.84839	Sterimol/L: 18.6374

Surface and Volume Properties
Accessible surface: 595.732	Positive charged surface: 426.573	Negative charged surface: 164.851	Volume: 341.875
Hydrophobic surface: 542.922	Hydrophilic surface: 52.81

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

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:

MMs03191139
PUBCHEM-ZINC05032907