MMsINC Database Search


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MMsINC code: MMs03583419

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(CCNC(=O)\C(=C/c1cc(n(c1C)-c1ccc(cc1)C(O)=O)C)\C#N)C

InChI:

InChI=1/C20H21N3O4/c1-13-10-16(11-17(12-21)19(24)22-8-9-27-3)14(2)23(13)18-6-4-15(5-7-18)20(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)(H,25,26)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3137 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.3237	SlogP: 2.46192	Reactive groups: 0

Topological Properties
Globularity: 0.0614199	Sterimol/B1: 2.46483	Sterimol/B2: 2.5688	Sterimol/B3: 5.81009
Sterimol/B4: 7.21096	Sterimol/L: 20.0637

Surface and Volume Properties
Accessible surface: 663.445	Positive charged surface: 444.134	Negative charged surface: 219.312	Volume: 356
Hydrophobic surface: 459.852	Hydrophilic surface: 203.593

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03583420
PUBCHEM-ZINC06177785