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MMsINC code: MMs02465625

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCCN(C)C)ccc2COC(=O)NC

InChI:

InChI=1/C20H23N3O5/c1-21-20(26)27-11-12-4-6-15(22-8-9-23(2)3)17-18(25)14-10-13(24)5-7-16(14)28-19(12)17/h4-7,10,22,24H,8-9,11H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9818 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -3.56199	SlogP: 2.8248	Reactive groups: 0

Topological Properties
Globularity: 0.0209355	Sterimol/B1: 2.55995	Sterimol/B2: 2.88628	Sterimol/B3: 3.39556
Sterimol/B4: 12.9594	Sterimol/L: 17.7371

Surface and Volume Properties
Accessible surface: 683.062	Positive charged surface: 522.267	Negative charged surface: 160.795	Volume: 360.75
Hydrophobic surface: 518.806	Hydrophilic surface: 164.256

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02465626
NCID-ZINC05487350