MMsINC Database Search


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MMsINC code: MMs00249301

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccccc3)CCO)C(=O)Nc2cc1OC

InChI:

InChI=1/C21H22N2O5/c1-27-18-11-15-10-16(20(25)22-17(15)12-19(18)28-2)13-23(8-9-24)21(26)14-6-4-3-5-7-14/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.234 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.95748	SlogP: 2.174	Reactive groups: 0

Topological Properties
Globularity: 0.117235	Sterimol/B1: 2.25896	Sterimol/B2: 3.3916	Sterimol/B3: 5.74864
Sterimol/B4: 8.19573	Sterimol/L: 16.6961

Surface and Volume Properties
Accessible surface: 633.9	Positive charged surface: 468.514	Negative charged surface: 165.386	Volume: 359.125
Hydrophobic surface: 498.249	Hydrophilic surface: 135.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.