MMsINC Database Search


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MMsINC code: MMs01826879

Type: Tautomer
Formula: C₁₉H₂₉N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)C1CCCCC1

InChI:

InChI=1/C19H27N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h4-5,8-9,14,17,20H,1-3,6-7,10-13,15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3581 kcal/mol

Physical Properties
Molecular Weight: 299.462 g/mol	logS: -3.01532	SlogP: 1.0504	Reactive groups: 0

Topological Properties
Globularity: 0.103133	Sterimol/B1: 2.38196	Sterimol/B2: 2.80749	Sterimol/B3: 4.93708
Sterimol/B4: 6.85397	Sterimol/L: 16.2614

Surface and Volume Properties
Accessible surface: 576.599	Positive charged surface: 443.753	Negative charged surface: 130.081	Volume: 329.875
Hydrophobic surface: 494.899	Hydrophilic surface: 81.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01826878
IBS-ZINC02298489