MMsINC Database Search


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MMsINC code: MMs00970778

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1ccc(N2Cc3c(c(ccc3)C(=O)Nc3cc(C)c(cc3)C)C2=O)cc1

InChI:

InChI=1/C24H22N2O3/c1-15-7-8-18(13-16(15)2)25-23(27)21-6-4-5-17-14-26(24(28)22(17)21)19-9-11-20(29-3)12-10-19/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.352 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.33949	SlogP: 4.99114	Reactive groups: 0

Topological Properties
Globularity: 0.0180948	Sterimol/B1: 2.64053	Sterimol/B2: 2.68946	Sterimol/B3: 3.75283
Sterimol/B4: 9.60026	Sterimol/L: 19.4801

Surface and Volume Properties
Accessible surface: 664.638	Positive charged surface: 426.042	Negative charged surface: 238.596	Volume: 373.5
Hydrophobic surface: 601.819	Hydrophilic surface: 62.819

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.