MMsINC Database Search


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MMsINC code: MMs00690426

Type: Tautomer
Formula: C₂₁H₃₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CCC(CC1)CC

InChI:

InChI=1/C21H32N2/c1-2-19-10-12-21(13-11-19)23-17-15-22(16-18-23)14-6-9-20-7-4-3-5-8-20/h3-9,19,21H,2,10-18H2,1H3/p+2/b9-6+/t19-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.249 kcal/mol

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -4.26168	SlogP: 1.452	Reactive groups: 0

Topological Properties
Globularity: 0.0539828	Sterimol/B1: 2.55304	Sterimol/B2: 4.49216	Sterimol/B3: 4.72436
Sterimol/B4: 5.05693	Sterimol/L: 19.988

Surface and Volume Properties
Accessible surface: 628.714	Positive charged surface: 488.394	Negative charged surface: 140.321	Volume: 366.375
Hydrophobic surface: 560.86	Hydrophilic surface: 67.854

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:

MMs00690425
CHEMBRIDGE-ZINC01225346