MMsINC Database Search


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MMsINC code: MMs02356508

Type: Tautomer
Formula: C₂₀H₂₅N

SMILES:

N1(CCCCC1Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C20H25N/c1-3-9-18(10-4-1)14-16-21-15-8-7-13-20(21)17-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2989 kcal/mol

Physical Properties
Molecular Weight: 279.427 g/mol	logS: -3.90132	SlogP: 4.32624	Reactive groups: 0

Topological Properties
Globularity: 0.105195	Sterimol/B1: 2.90814	Sterimol/B2: 3.58105	Sterimol/B3: 3.79928
Sterimol/B4: 7.8357	Sterimol/L: 15.3653

Surface and Volume Properties
Accessible surface: 564.519	Positive charged surface: 369.05	Negative charged surface: 195.469	Volume: 313.125
Hydrophobic surface: 563.388	Hydrophilic surface: 1.131

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:

MMs02356507
NCID-ZINC01734073