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MMsINC code: MMs01196473

Type: Tautomer
Formula: C₂₅H₂₇N₃O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2ncccc2ccc1)CCN1CCCC1

InChI:

InChI=1/C25H27N3O3/c29-25(21-7-3-5-20-6-4-10-26-24(20)21)28(14-13-27-11-1-2-12-27)18-19-8-9-22-23(17-19)31-16-15-30-22/h3-10,17H,1-2,11-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.575 kcal/mol

Physical Properties
Molecular Weight: 417.509 g/mol	logS: -4.48133	SlogP: 4.0106	Reactive groups: 0

Topological Properties
Globularity: 0.124854	Sterimol/B1: 2.5285	Sterimol/B2: 4.43044	Sterimol/B3: 6.89437
Sterimol/B4: 9.15	Sterimol/L: 16.0983

Surface and Volume Properties
Accessible surface: 697.24	Positive charged surface: 506.912	Negative charged surface: 186.558	Volume: 410.125
Hydrophobic surface: 639.368	Hydrophilic surface: 57.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01196472
COMGENEX-ZINC06728509