MMsINC Database Search


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MMsINC code: MMs00780375

Type: Tautomer
Formula: C₂₂H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c(ccc1)cccc2)C1CCCCCC1

InChI:

InChI=1/C22H30N2/c1-2-4-12-21(11-3-1)24-16-14-23(15-17-24)18-20-10-7-9-19-8-5-6-13-22(19)20/h5-10,13,21H,1-4,11-12,14-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.595 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -5.11852	SlogP: 2.1124	Reactive groups: 0

Topological Properties
Globularity: 0.0924118	Sterimol/B1: 2.49642	Sterimol/B2: 3.80656	Sterimol/B3: 4.04127
Sterimol/B4: 7.46197	Sterimol/L: 16.5446

Surface and Volume Properties
Accessible surface: 612.511	Positive charged surface: 454.247	Negative charged surface: 148.462	Volume: 362.375
Hydrophobic surface: 579.97	Hydrophilic surface: 32.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00780374
CHEMBRIDGE-ZINC04725156