MMsINC Database Search


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MMsINC code: MMs02839749

Type: Neutral
Formula: C₂₃H₂₇N

SMILES:

N1(CCCCC1)CCC=C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C23H27N/c1-6-16-24(17-7-1)18-8-13-23-21-11-4-2-9-19(21)14-15-20-10-3-5-12-22(20)23/h2-5,9-13H,1,6-8,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7385 kcal/mol

Physical Properties
Molecular Weight: 317.476 g/mol	logS: -5.02151	SlogP: 4.91013	Reactive groups: 0

Topological Properties
Globularity: 0.133722	Sterimol/B1: 2.41477	Sterimol/B2: 4.14099	Sterimol/B3: 4.19085
Sterimol/B4: 8.31717	Sterimol/L: 15.9969

Surface and Volume Properties
Accessible surface: 592.253	Positive charged surface: 422.723	Negative charged surface: 169.53	Volume: 345.625
Hydrophobic surface: 585.137	Hydrophilic surface: 7.1160000000001

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

MMs02839750
PUBCHEM-ZINC01996919