MMsINC Database Search


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MMsINC code: MMs02090789

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C25H26N2O4/c1-5-17-9-13-19(14-10-17)27-24(29)23(28)22-21(18-11-7-15(3)8-12-18)20(16(4)26-22)25(30)31-6-2/h7-14,26H,5-6H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.429 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -7.19413	SlogP: 4.85901	Reactive groups: 0

Topological Properties
Globularity: 0.0413134	Sterimol/B1: 2.7641	Sterimol/B2: 4.50686	Sterimol/B3: 4.74621
Sterimol/B4: 8.20197	Sterimol/L: 20.4473

Surface and Volume Properties
Accessible surface: 753.563	Positive charged surface: 469.699	Negative charged surface: 283.864	Volume: 414.5
Hydrophobic surface: 591.46	Hydrophilic surface: 162.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.