MMsINC Database Search


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MMsINC code: MMs02143376

Type: Tautomer
Formula: C₂₂H₃₃N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H31N3/c1-3-25(4-2)22-12-10-21(11-13-22)19-24-16-14-23(15-17-24)18-20-8-6-5-7-9-20/h5-13H,3-4,14-19H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.971 kcal/mol

Physical Properties
Molecular Weight: 339.527 g/mol	logS: -3.60401	SlogP: 1.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0852308	Sterimol/B1: 2.24612	Sterimol/B2: 4.64245	Sterimol/B3: 5.72242
Sterimol/B4: 6.567	Sterimol/L: 18.2586

Surface and Volume Properties
Accessible surface: 674.933	Positive charged surface: 508.946	Negative charged surface: 165.988	Volume: 386.5
Hydrophobic surface: 578.513	Hydrophilic surface: 96.42

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

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Parent related molecule:

MMs02143375
MAYBRIDGE-ZINC00157670