MMsINC Database Search


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MMsINC code: MMs00259616

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C1CC(Cc2nc3c(cccc3)c(NCCCCC)c12)(C)C

InChI:

InChI=1/C20H26N2O/c1-4-5-8-11-21-19-14-9-6-7-10-15(14)22-16-12-20(2,3)13-17(23)18(16)19/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.47 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.08513	SlogP: 4.99197	Reactive groups: 0

Topological Properties
Globularity: 0.0787062	Sterimol/B1: 2.841	Sterimol/B2: 3.56831	Sterimol/B3: 4.41126
Sterimol/B4: 9.10622	Sterimol/L: 15.442

Surface and Volume Properties
Accessible surface: 582.528	Positive charged surface: 399.415	Negative charged surface: 178.117	Volume: 328.875
Hydrophobic surface: 471.132	Hydrophilic surface: 111.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.