MMsINC Database Search


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MMsINC code: MMs00791745

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O(CC(O\N=C(/N)\Cc1c2c(ccc1)cccc2)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H24N2O3/c1-16(2)17-10-12-20(13-11-17)27-15-23(26)28-25-22(24)14-19-8-5-7-18-6-3-4-9-21(18)19/h3-13,16H,14-15H2,1-2H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.353 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -7.44876	SlogP: 4.40007	Reactive groups: 0

Topological Properties
Globularity: 0.0708131	Sterimol/B1: 4.11898	Sterimol/B2: 5.07482	Sterimol/B3: 5.72136
Sterimol/B4: 5.93843	Sterimol/L: 17.9993

Surface and Volume Properties
Accessible surface: 691.08	Positive charged surface: 437.558	Negative charged surface: 247.827	Volume: 375
Hydrophobic surface: 543.64	Hydrophilic surface: 147.44

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

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Ions/Tautomers related molecules: no related molecules available.