MMsINC Database Search


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MMsINC code: MMs00822404

Type: Tautomer
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)Cc1cc(ccc1)C

InChI:

InChI=1/C14H22N2/c1-3-15-7-9-16(10-8-15)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2545 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -2.05541	SlogP: -0.43528	Reactive groups: 0

Topological Properties
Globularity: 0.13561	Sterimol/B1: 2.99651	Sterimol/B2: 3.2361	Sterimol/B3: 4.91025
Sterimol/B4: 5.01401	Sterimol/L: 14.532

Surface and Volume Properties
Accessible surface: 484.68	Positive charged surface: 383.57	Negative charged surface: 101.109	Volume: 255.125
Hydrophobic surface: 415.97	Hydrophilic surface: 68.71

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

search links for this molecule:

Parent related molecule:

MMs00822403
CHEMBRIDGE-ZINC04990115