MMsINC Database Search


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MMsINC code: MMs02290846

Type: Neutral
Formula: C₂₃H₂₇N₂+

SMILES:

[NH+]1(CCCCC1)CCn1c-2c(CCc3c-2cccc3)c2c1cccc2

InChI:

InChI=1/C23H26N2/c1-6-14-24(15-7-1)16-17-25-22-11-5-4-10-20(22)21-13-12-18-8-2-3-9-19(18)23(21)25/h2-5,8-11H,1,6-7,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6284 kcal/mol

Physical Properties
Molecular Weight: 331.483 g/mol	logS: -5.12397	SlogP: 3.74204	Reactive groups: 0

Topological Properties
Globularity: 0.0490438	Sterimol/B1: 2.56916	Sterimol/B2: 3.2622	Sterimol/B3: 3.505
Sterimol/B4: 11.3524	Sterimol/L: 14.9232

Surface and Volume Properties
Accessible surface: 594.622	Positive charged surface: 418.765	Negative charged surface: 170.885	Volume: 357.625
Hydrophobic surface: 571.063	Hydrophilic surface: 23.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02290847
NCID-ZINC01651440