MMsINC Database Search


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MMsINC code: MMs01420401

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C21H20N2O4/c1-13-10-15(3)18(11-14(13)2)19(24)12-27-21(26)16-4-6-17(7-5-16)23-20(25)8-9-22/h4-7,10-11H,8,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.939 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.749	SlogP: 3.50374	Reactive groups: 0

Topological Properties
Globularity: 0.00971439	Sterimol/B1: 2.69422	Sterimol/B2: 3.3507	Sterimol/B3: 4.36499
Sterimol/B4: 5.26485	Sterimol/L: 22.1504

Surface and Volume Properties
Accessible surface: 659.862	Positive charged surface: 390.433	Negative charged surface: 269.428	Volume: 349.875
Hydrophobic surface: 472.113	Hydrophilic surface: 187.749

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.