MMsINC Database Search


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MMsINC code: MMs01621456

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1C(=O)NCc1ccccc1)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H22N2O4/c1-2-31-22-13-12-18(14-21(22)23(28)26-15-17-8-4-3-5-9-17)16-27-24(29)19-10-6-7-11-20(19)25(27)30/h3-14H,2,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1974 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.99425	SlogP: 4.3443	Reactive groups: 0

Topological Properties
Globularity: 0.136225	Sterimol/B1: 2.47704	Sterimol/B2: 2.47806	Sterimol/B3: 5.94465
Sterimol/B4: 13.0266	Sterimol/L: 15.7484

Surface and Volume Properties
Accessible surface: 714.172	Positive charged surface: 436.017	Negative charged surface: 278.155	Volume: 399.875
Hydrophobic surface: 578.174	Hydrophilic surface: 135.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.