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MMsINC code: MMs00441988

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O=C/1N(N=C(C)\C\1=C/c1c(C)c([nH]c1C)C(OCC)=O)c1ccc(cc1)C(O)=
O

InChI:

InChI=1/C21H21N3O5/c1-5-29-21(28)18-11(2)16(12(3)22-18)10-17-13(4)23-24(19(17)25)15-8-6-14(7-9-15)20(26)27/h6-10,22H,5H2,1-4H3,(H,26,27)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.015 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.20687	SlogP: 3.31254	Reactive groups: 0

Topological Properties
Globularity: 0.0408506	Sterimol/B1: 2.80638	Sterimol/B2: 3.3124	Sterimol/B3: 4.54357
Sterimol/B4: 6.97469	Sterimol/L: 21.7762

Surface and Volume Properties
Accessible surface: 668.985	Positive charged surface: 410.08	Negative charged surface: 258.905	Volume: 366.375
Hydrophobic surface: 440.232	Hydrophilic surface: 228.753

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

MMs00441989
ASINEX-ZINC06674422