MMsINC Database Search


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MMsINC code: MMs00762715

Type: Tautomer
Formula: C₁₉H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1C)C1CC(CCC1)C

InChI:

InChI=1/C19H30N2/c1-16-6-5-9-19(14-16)21-12-10-20(11-13-21)15-18-8-4-3-7-17(18)2/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/p+2/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.053 kcal/mol

Physical Properties
Molecular Weight: 288.479 g/mol	logS: -3.71456	SlogP: 1.12352	Reactive groups: 0

Topological Properties
Globularity: 0.103998	Sterimol/B1: 1.969	Sterimol/B2: 3.41359	Sterimol/B3: 4.76113
Sterimol/B4: 6.81787	Sterimol/L: 16.3507

Surface and Volume Properties
Accessible surface: 574.964	Positive charged surface: 449.869	Negative charged surface: 125.095	Volume: 333.25
Hydrophobic surface: 522.846	Hydrophilic surface: 52.118

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:

MMs00762714
CHEMBRIDGE-ZINC04134027