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MMsINC code: MMs01681952

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C(c1ccccc1NC(=O)CN1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C23H23N5O2/c29-21(17-27-13-15-28(16-14-27)23-24-11-6-12-25-23)26-20-10-5-4-9-19(20)22(30)18-7-2-1-3-8-18/h1-12H,13-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.515 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -4.93286	SlogP: 2.4683	Reactive groups: 0

Topological Properties
Globularity: 0.100103	Sterimol/B1: 2.51127	Sterimol/B2: 3.30998	Sterimol/B3: 5.72545
Sterimol/B4: 9.79495	Sterimol/L: 17.9949

Surface and Volume Properties
Accessible surface: 673.419	Positive charged surface: 468.389	Negative charged surface: 205.029	Volume: 386.625
Hydrophobic surface: 583.893	Hydrophilic surface: 89.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01681953
ENAMINE-ZINC06590719