MMsINC Database Search


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

MMsINC code: MMs01898888

Type: Neutral
Formula: C₂₀H₂₉N₂+

SMILES:

[NH2+](C1(CCCc2c1[nH]c1c2cc(cc1)C)C)C1CCCCC1

InChI:

InChI=1/C20H28N2/c1-14-10-11-18-17(13-14)16-9-6-12-20(2,19(16)21-18)22-15-7-4-3-5-8-15/h10-11,13,15,21-22H,3-9,12H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4899 kcal/mol

Physical Properties
Molecular Weight: 297.466 g/mol	logS: -4.40349	SlogP: 4.23539	Reactive groups: 0

Topological Properties
Globularity: 0.0922183	Sterimol/B1: 3.28404	Sterimol/B2: 4.27782	Sterimol/B3: 5.08262
Sterimol/B4: 5.90153	Sterimol/L: 17.1116

Surface and Volume Properties
Accessible surface: 572.483	Positive charged surface: 421.884	Negative charged surface: 144.917	Volume: 327.625
Hydrophobic surface: 532.501	Hydrophilic surface: 39.982

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

Ions/Tautomers related molecules

MMs01898889
IBS-ZINC04822823