MMsINC Database Search


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MMsINC code: MMs00865182

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C25H21NO3/c1-16-9-11-20(12-10-16)26-17(2)24(18(3)27)22-15-21(13-14-23(22)26)29-25(28)19-7-5-4-6-8-19/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.943 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.60629	SlogP: 5.66914	Reactive groups: 0

Topological Properties
Globularity: 0.0532809	Sterimol/B1: 2.47479	Sterimol/B2: 3.36083	Sterimol/B3: 3.93468
Sterimol/B4: 9.43625	Sterimol/L: 19.9349

Surface and Volume Properties
Accessible surface: 679.592	Positive charged surface: 368.448	Negative charged surface: 306.575	Volume: 380.75
Hydrophobic surface: 611.441	Hydrophilic surface: 68.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.