MMsINC Database Search


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MMsINC code: MMs00870996

Type: Neutral
Formula: C₂₂H₂₇N₂+

SMILES:

[NH+]1(CCc2n(c3c(c2C1)cccc3)Cc1ccccc1)CCCC

InChI:

InChI=1/C22H26N2/c1-2-3-14-23-15-13-22-20(17-23)19-11-7-8-12-21(19)24(22)16-18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.199 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.56474	SlogP: 3.96347	Reactive groups: 0

Topological Properties
Globularity: 0.0825981	Sterimol/B1: 3.29928	Sterimol/B2: 4.4076	Sterimol/B3: 5.64084
Sterimol/B4: 7.35035	Sterimol/L: 16.2581

Surface and Volume Properties
Accessible surface: 610.47	Positive charged surface: 419.93	Negative charged surface: 185.402	Volume: 350.25
Hydrophobic surface: 554.823	Hydrophilic surface: 55.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00870997
CHEMDIV-ZINC02129354