MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02839751

Type: Neutral
Formula: C₂₂H₂₅N

SMILES:

N1(CC(CCC1)C=C1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C22H25N/c1-23-14-6-7-17(16-23)15-22-20-10-4-2-8-18(20)12-13-19-9-3-5-11-21(19)22/h2-5,8-11,15,17H,6-7,12-14,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.515 kcal/mol

Physical Properties
Molecular Weight: 303.449 g/mol	logS: -4.6943	SlogP: 4.37593	Reactive groups: 0

Topological Properties
Globularity: 0.235137	Sterimol/B1: 2.35118	Sterimol/B2: 3.61002	Sterimol/B3: 6.17491
Sterimol/B4: 7.36353	Sterimol/L: 14.0499

Surface and Volume Properties
Accessible surface: 555.239	Positive charged surface: 394.082	Negative charged surface: 161.157	Volume: 327.875
Hydrophobic surface: 550.329	Hydrophilic surface: 4.9100000000001

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02839752
PUBCHEM-ZINC01996920