MMsINC Database Search


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MMsINC code: MMs00822467

Type: Tautomer
Formula: C₁₄H₂₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4545 kcal/mol

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

Topological Properties
Globularity: 0.0903541	Sterimol/B1: 2.35509	Sterimol/B2: 3.67183	Sterimol/B3: 3.80985
Sterimol/B4: 6.13997	Sterimol/L: 15.4832

Surface and Volume Properties
Accessible surface: 489.371	Positive charged surface: 385.879	Negative charged surface: 103.492	Volume: 256.25
Hydrophobic surface: 420.523	Hydrophilic surface: 68.848

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:

MMs00822466
CHEMBRIDGE-ZINC04990156