MMsINC Database Search


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MMsINC code: MMs00779996

Type: Tautomer
Formula: C₂₁H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c(ccc1)cccc2)C1CCCCC1

InChI:

InChI=1/C21H28N2/c1-2-10-20(11-3-1)23-15-13-22(14-16-23)17-19-9-6-8-18-7-4-5-12-21(18)19/h4-9,12,20H,1-3,10-11,13-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.783 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -4.6033	SlogP: 1.7223	Reactive groups: 0

Topological Properties
Globularity: 0.129558	Sterimol/B1: 2.4776	Sterimol/B2: 3.93253	Sterimol/B3: 4.65474
Sterimol/B4: 7.39786	Sterimol/L: 15.563

Surface and Volume Properties
Accessible surface: 588.614	Positive charged surface: 436.255	Negative charged surface: 143.102	Volume: 346.375
Hydrophobic surface: 555.634	Hydrophilic surface: 32.98

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:

MMs00779995
CHEMBRIDGE-ZINC04724381