MMsINC Database Search


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MMsINC code: MMs02061963

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1c2c(ccc1)cccc2)c1c2c(ccc1)C(=O)N(C=C2)CCC

InChI:

InChI=1/C24H22N2O3/c1-2-14-26-15-13-19-20(24(26)28)10-6-12-22(19)29-16-23(27)25-21-11-5-8-17-7-3-4-9-18(17)21/h3-13,15H,2,14,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.395 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.27366	SlogP: 4.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0287561	Sterimol/B1: 2.52	Sterimol/B2: 3.24813	Sterimol/B3: 4.38666
Sterimol/B4: 7.91419	Sterimol/L: 20.9787

Surface and Volume Properties
Accessible surface: 675.553	Positive charged surface: 402.774	Negative charged surface: 263.093	Volume: 376.25
Hydrophobic surface: 582.502	Hydrophilic surface: 93.051

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.