MMsINC Database Search


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MMsINC code: MMs00966377

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(NC2N(C(=O)c3c2cccc3)c2ncccc2)cc1OC

InChI:

InChI=1/C22H21N3O4/c1-27-17-12-14(13-18(28-2)20(17)29-3)24-21-15-8-4-5-9-16(15)22(26)25(21)19-10-6-7-11-23-19/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.288 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.04707	SlogP: 3.974	Reactive groups: 0

Topological Properties
Globularity: 0.26445	Sterimol/B1: 2.36334	Sterimol/B2: 2.41279	Sterimol/B3: 8.39585
Sterimol/B4: 9.66366	Sterimol/L: 15.9351

Surface and Volume Properties
Accessible surface: 633.897	Positive charged surface: 465.356	Negative charged surface: 168.541	Volume: 369.125
Hydrophobic surface: 549.785	Hydrophilic surface: 84.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.