MMsINC Database Search


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MMsINC code: MMs02584094

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C)c1c2c(NC(C)=C(CN(CCCC)CC)C2=O)c(OC)cc1

InChI:

InChI=1/C19H28N2O3/c1-6-8-11-21(7-2)12-14-13(3)20-18-16(24-5)10-9-15(23-4)17(18)19(14)22/h9-10H,6-8,11-12H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.61 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.59347	SlogP: 3.708	Reactive groups: 1

Topological Properties
Globularity: 0.189657	Sterimol/B1: 2.27728	Sterimol/B2: 3.48436	Sterimol/B3: 7.60592
Sterimol/B4: 7.97296	Sterimol/L: 14.4881

Surface and Volume Properties
Accessible surface: 617.115	Positive charged surface: 495.148	Negative charged surface: 121.967	Volume: 340.375
Hydrophobic surface: 522.32	Hydrophilic surface: 94.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02584095
OTAVA-ZINC04426006