MMsINC Database Search


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MMsINC code: MMs00439956

Type: Neutral
Formula: C₂₂H₂₇N₂+

SMILES:

[NH+](CC#CCN1c2c(CCc3c1cccc3)cccc2)(CC)CC

InChI:

InChI=1/C22H26N2/c1-3-23(4-2)17-9-10-18-24-21-13-7-5-11-19(21)15-16-20-12-6-8-14-22(20)24/h5-8,11-14H,3-4,15-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3272 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.81121	SlogP: 2.85135	Reactive groups: 0

Topological Properties
Globularity: 0.270814	Sterimol/B1: 3.37757	Sterimol/B2: 5.03137	Sterimol/B3: 5.46857
Sterimol/B4: 7.46156	Sterimol/L: 12.4384

Surface and Volume Properties
Accessible surface: 604.103	Positive charged surface: 408.207	Negative charged surface: 195.896	Volume: 358.375
Hydrophobic surface: 518.809	Hydrophilic surface: 85.294

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

MMs00439957
ASINEX-ZINC05044018