MMsINC Database Search


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MMsINC code: MMs00717090

Type: Tautomer
Formula: C₁₅H₂₆N₂+2

SMILES:

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

InChI:

InChI=1/C15H24N2/c1-3-14-5-7-15(8-6-14)13-17-11-9-16(4-2)10-12-17/h5-8H,3-4,9-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1107 kcal/mol

Physical Properties
Molecular Weight: 234.387 g/mol	logS: -2.57063	SlogP: -0.18133	Reactive groups: 0

Topological Properties
Globularity: 0.0710267	Sterimol/B1: 3.41155	Sterimol/B2: 3.75223	Sterimol/B3: 4.05341
Sterimol/B4: 4.76938	Sterimol/L: 16.7618

Surface and Volume Properties
Accessible surface: 515.713	Positive charged surface: 414.345	Negative charged surface: 101.368	Volume: 273.625
Hydrophobic surface: 423.933	Hydrophilic surface: 91.78

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:

MMs00717089
CHEMBRIDGE-ZINC02810935