MMsINC Database Search


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MMsINC code: MMs01170128

Type: Tautomer
Formula: C₂₁H₃₀N₂O₃

SMILES:

o1c(ccc1C)CN(C(=O)CNCCCOCC)CCc1ccccc1

InChI:

InChI=1/C21H30N2O3/c1-3-25-15-7-13-22-16-21(24)23(17-20-11-10-18(2)26-20)14-12-19-8-5-4-6-9-19/h4-6,8-11,22H,3,7,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2838 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -3.75791	SlogP: 3.44189	Reactive groups: 0

Topological Properties
Globularity: 0.0372085	Sterimol/B1: 2.80422	Sterimol/B2: 3.67802	Sterimol/B3: 4.02251
Sterimol/B4: 9.539	Sterimol/L: 21.1989

Surface and Volume Properties
Accessible surface: 725.572	Positive charged surface: 498.272	Negative charged surface: 227.3	Volume: 381.375
Hydrophobic surface: 639.516	Hydrophilic surface: 86.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01170127
COMGENEX-ZINC04926638