MMsINC Database Search


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MMsINC code: MMs00813932

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H17NO3/c1-12-7-8-15(11-13(12)2)23-21(25)18-6-4-5-17-16(14(3)24)9-10-19(20(17)18)22(23)26/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.014 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.89658	SlogP: 4.45984	Reactive groups: 0

Topological Properties
Globularity: 0.0475722	Sterimol/B1: 3.19566	Sterimol/B2: 3.56312	Sterimol/B3: 4.43798
Sterimol/B4: 6.29698	Sterimol/L: 17.4217

Surface and Volume Properties
Accessible surface: 577.698	Positive charged surface: 310.326	Negative charged surface: 256.799	Volume: 325.125
Hydrophobic surface: 487.358	Hydrophilic surface: 90.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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.