MMsINC Database Search


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MMsINC code: MMs00751949

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H19N3O5/c1-2-29-20(27)15-8-10-16(11-9-15)22-12-17-18(25)23-21(28)24(19(17)26)13-14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3,(H,23,25,28)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5643 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -4.7716	SlogP: 2.7041	Reactive groups: 0

Topological Properties
Globularity: 0.036921	Sterimol/B1: 2.84607	Sterimol/B2: 4.66334	Sterimol/B3: 5.04185
Sterimol/B4: 5.73125	Sterimol/L: 20.4942

Surface and Volume Properties
Accessible surface: 665.924	Positive charged surface: 390.784	Negative charged surface: 275.14	Volume: 361.125
Hydrophobic surface: 462.792	Hydrophilic surface: 203.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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.