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COMGENEX-ZINC06677057

MMsINC code: MMs01179481

Type: Tautomer
Formula: C₂₄H₂₅N₃O₃

SMILES:

O1c2c(OCC1CN(C(=O)C1CC1c1ccccc1)Cc1nccn1C)cccc2

InChI:

InChI=1/C24H25N3O3/c1-26-12-11-25-23(26)15-27(14-18-16-29-21-9-5-6-10-22(21)30-18)24(28)20-13-19(20)17-7-3-2-4-8-17/h2-12,18-20H,13-16H2,1H3/t18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -3.61003	SlogP: 4.018	Reactive groups: 0

Topological Properties
Globularity: 0.186776	Sterimol/B1: 3.15866	Sterimol/B2: 3.62906	Sterimol/B3: 5.33479
Sterimol/B4: 10.0505	Sterimol/L: 14.8607

Surface and Volume Properties
Accessible surface: 664.765	Positive charged surface: 452.983	Negative charged surface: 211.782	Volume: 393.25
Hydrophobic surface: 603.164	Hydrophilic surface: 61.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs01179480
COMGENEX-ZINC06677057