MMsINC Database Search


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MMsINC code: MMs02857153

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](CCCC1(c2c(N(C1)C)cccc2)c1ccccc1)(C)C

InChI:

InChI=1/C20H26N2/c1-21(2)15-9-14-20(17-10-5-4-6-11-17)16-22(3)19-13-8-7-12-18(19)20/h4-8,10-13H,9,14-16H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5755 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.29022	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.228535	Sterimol/B1: 2.49496	Sterimol/B2: 2.74415	Sterimol/B3: 7.665
Sterimol/B4: 8.65531	Sterimol/L: 14.8008

Surface and Volume Properties
Accessible surface: 579.737	Positive charged surface: 450.101	Negative charged surface: 129.636	Volume: 333
Hydrophobic surface: 518.957	Hydrophilic surface: 60.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02857152
PUBCHEM-ZINC02023160