MMsINC Database Search


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MMsINC code: MMs00710197

Type: Tautomer
Formula: C₁₅H₂₈N₂+2

SMILES:

[NH+](CCC(C)c1ccccc1)(CC[NH+](C)C)C

InChI:

InChI=1/C15H26N2/c1-14(15-8-6-5-7-9-15)10-11-17(4)13-12-16(2)3/h5-9,14H,10-13H2,1-4H3/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.353 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -1.8839	SlogP: -0.1606	Reactive groups: 0

Topological Properties
Globularity: 0.0849779	Sterimol/B1: 1.99609	Sterimol/B2: 2.5286	Sterimol/B3: 4.91609
Sterimol/B4: 6.24275	Sterimol/L: 16.537

Surface and Volume Properties
Accessible surface: 548.69	Positive charged surface: 449.038	Negative charged surface: 99.6521	Volume: 286.125
Hydrophobic surface: 439.757	Hydrophilic surface: 108.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00710196
CHEMBRIDGE-ZINC02479822