MMsINC Database Search


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MMsINC code: MMs02330758

Type: Neutral
Formula: C₂₀H₂₇N₂+

SMILES:

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

InChI:

InChI=1/C20H26N2/c1-20(14-9-15-21(2)3)16-22(17-10-5-4-6-11-17)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)=79.6867 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.67339	SlogP: 3.0207	Reactive groups: 0

Topological Properties
Globularity: 0.137928	Sterimol/B1: 2.13841	Sterimol/B2: 4.64576	Sterimol/B3: 5.8922
Sterimol/B4: 7.86537	Sterimol/L: 14.49

Surface and Volume Properties
Accessible surface: 593.007	Positive charged surface: 435.282	Negative charged surface: 157.725	Volume: 330.25
Hydrophobic surface: 520.989	Hydrophilic surface: 72.018

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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Ions/Tautomers related molecules

MMs02330759
NCID-ZINC01701180