MMsINC Database Search


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MMsINC code: MMs01788452

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O1c2c3CN(COc3ccc2-c2c(cccc2)C1=O)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C25H23NO3/c1-3-16(2)17-8-10-18(11-9-17)26-14-22-23(28-15-26)13-12-20-19-6-4-5-7-21(19)25(27)29-24(20)22/h4-13,16H,3,14-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.264 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -8.31117	SlogP: 6.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0230217	Sterimol/B1: 2.54682	Sterimol/B2: 3.56702	Sterimol/B3: 4.48233
Sterimol/B4: 7.05145	Sterimol/L: 19.8543

Surface and Volume Properties
Accessible surface: 651.639	Positive charged surface: 385.987	Negative charged surface: 256.216	Volume: 375.25
Hydrophobic surface: 525.638	Hydrophilic surface: 126.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.