MMsINC Database Search


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MMsINC code: MMs01038897

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H23NO3/c1-16-7-8-21-19(13-16)20(25)15-22(27-21)23(26)24-11-9-18(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0132 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -6.09262	SlogP: 3.93529	Reactive groups: 1

Topological Properties
Globularity: 0.0694597	Sterimol/B1: 3.6838	Sterimol/B2: 3.69253	Sterimol/B3: 3.72142
Sterimol/B4: 8.23805	Sterimol/L: 16.6439

Surface and Volume Properties
Accessible surface: 636.608	Positive charged surface: 391.118	Negative charged surface: 245.49	Volume: 359.75
Hydrophobic surface: 556.688	Hydrophilic surface: 79.92

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.