MMsINC Database Search


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MMsINC code: MMs00699258

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)CNC(=O)C(c1ccccc1)c1ccccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C25H23NO4/c1-18-12-14-19(15-13-18)22(27)17-30-23(28)16-26-25(29)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.876 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.21628	SlogP: 3.66922	Reactive groups: 1

Topological Properties
Globularity: 0.0393188	Sterimol/B1: 3.70724	Sterimol/B2: 4.74142	Sterimol/B3: 4.83889
Sterimol/B4: 5.47734	Sterimol/L: 22.035

Surface and Volume Properties
Accessible surface: 728.87	Positive charged surface: 416.787	Negative charged surface: 312.083	Volume: 395.5
Hydrophobic surface: 612.608	Hydrophilic surface: 116.262

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.