MMsINC Database Search


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MMsINC code: MMs02371144

Type: Tautomer
Formula: C₂₁H₂₇N

SMILES:

N1(CCCCC1Cc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C21H27N/c1-3-10-19(11-4-1)14-9-17-22-16-8-7-15-21(22)18-20-12-5-2-6-13-20/h1-6,10-13,21H,7-9,14-18H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7574 kcal/mol

Physical Properties
Molecular Weight: 293.454 g/mol	logS: -4.10309	SlogP: 4.71634	Reactive groups: 0

Topological Properties
Globularity: 0.0753027	Sterimol/B1: 3.19408	Sterimol/B2: 3.58593	Sterimol/B3: 4.19152
Sterimol/B4: 6.17853	Sterimol/L: 18.1364

Surface and Volume Properties
Accessible surface: 594.304	Positive charged surface: 396.74	Negative charged surface: 197.564	Volume: 327.75
Hydrophobic surface: 593.538	Hydrophilic surface: 0.76599999999996

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:

Parent related molecule:

MMs02371143
NCID-ZINC01845577