MMsINC Database Search


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MMsINC code: MMs00680550

Type: Tautomer
Formula: C₂₂H₃₂N₂+2

SMILES:

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

InChI:

InChI=1/C22H30N2/c1-3-19-5-9-21(10-6-19)17-23-13-15-24(16-14-23)18-22-11-7-20(4-2)8-12-22/h5-12H,3-4,13-18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.101 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -5.00046	SlogP: 1.82774	Reactive groups: 0

Topological Properties
Globularity: 0.0522647	Sterimol/B1: 2.74503	Sterimol/B2: 3.76807	Sterimol/B3: 3.85837
Sterimol/B4: 7.38135	Sterimol/L: 20.27

Surface and Volume Properties
Accessible surface: 666.328	Positive charged surface: 499.474	Negative charged surface: 166.853	Volume: 372.625
Hydrophobic surface: 580.042	Hydrophilic surface: 86.286

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:

MMs00680549
CHEMBRIDGE-ZINC01176304