MMsINC Database Search


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MMsINC code: MMs03139801

Type: Neutral
Formula: C₂₂H₃₁N

SMILES:

n1cc(ccc1-c1ccc(cc1)CCCCCC)CCCCC

InChI:

InChI=1/C22H31N/c1-3-5-7-9-10-19-12-15-21(16-13-19)22-17-14-20(18-23-22)11-8-6-4-2/h12-18H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8144 kcal/mol

Physical Properties
Molecular Weight: 309.497 g/mol	logS: -7.79329	SlogP: 6.60404	Reactive groups: 0

Topological Properties
Globularity: 0.0295267	Sterimol/B1: 2.0963	Sterimol/B2: 3.3879	Sterimol/B3: 3.91201
Sterimol/B4: 6.17378	Sterimol/L: 23.2481

Surface and Volume Properties
Accessible surface: 687.04	Positive charged surface: 487.311	Negative charged surface: 193.242	Volume: 358.625
Hydrophobic surface: 626.178	Hydrophilic surface: 60.862

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.