MMsINC Database Search


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MMsINC code: MMs00758998

Type: Tautomer
Formula: C₂₀H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CC(CCC1)C

InChI:

InChI=1/C20H30N2/c1-18-7-5-11-20(17-18)22-15-13-21(14-16-22)12-6-10-19-8-3-2-4-9-19/h2-4,6,8-10,18,20H,5,7,11-17H2,1H3/p+2/b10-6+/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2277 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.74646	SlogP: 1.0619	Reactive groups: 0

Topological Properties
Globularity: 0.045572	Sterimol/B1: 2.25701	Sterimol/B2: 2.79656	Sterimol/B3: 4.24815
Sterimol/B4: 7.92016	Sterimol/L: 18.5426

Surface and Volume Properties
Accessible surface: 618.583	Positive charged surface: 483.17	Negative charged surface: 135.413	Volume: 344.375
Hydrophobic surface: 549.734	Hydrophilic surface: 68.849

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

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:

MMs00758995
CHEMBRIDGE-ZINC04011012