MMsINC Database Search


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MMsINC code: MMs01180248

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN(Cc1nccn1C)C(=O)C(OC)c1ccccc1

InChI:

InChI=1/C22H23N3O4/c1-24-11-10-23-20(24)14-25(13-16-8-9-18-19(12-16)29-15-28-18)22(26)21(27-2)17-6-4-3-5-7-17/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.841 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -3.38861	SlogP: 4.0528	Reactive groups: 0

Topological Properties
Globularity: 0.232778	Sterimol/B1: 2.16779	Sterimol/B2: 6.21074	Sterimol/B3: 6.29142
Sterimol/B4: 6.50785	Sterimol/L: 14.4128

Surface and Volume Properties
Accessible surface: 631.264	Positive charged surface: 461.069	Negative charged surface: 170.195	Volume: 376.375
Hydrophobic surface: 516.694	Hydrophilic surface: 114.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.