MMsINC Database Search


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MMsINC code: MMs02369769

Type: Neutral
Formula: C₂₃H₂₇N₂+

SMILES:

[NH+]1(CCC(=CC1)CCc1c2c([nH]c1)cccc2)CCc1ccccc1

InChI:

InChI=1/C23H26N2/c1-2-6-19(7-3-1)12-15-25-16-13-20(14-17-25)10-11-21-18-24-23-9-5-4-8-22(21)23/h1-9,13,18,24H,10-12,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.58 kcal/mol

Physical Properties
Molecular Weight: 331.483 g/mol	logS: -4.15422	SlogP: 3.55814	Reactive groups: 0

Topological Properties
Globularity: 0.0233566	Sterimol/B1: 2.98335	Sterimol/B2: 3.48768	Sterimol/B3: 4.63194
Sterimol/B4: 5.03315	Sterimol/L: 21.2357

Surface and Volume Properties
Accessible surface: 660.5	Positive charged surface: 438.539	Negative charged surface: 218.334	Volume: 362.125
Hydrophobic surface: 576.942	Hydrophilic surface: 83.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs02369770
NCID-ZINC01766154