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MMsINC code: MMs00265458

Type: Neutral
Formula: C₂₃H₂₇N₅O₂

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C)c1ccccc1C

InChI:

InChI=1/C23H27N5O2/c1-16-6-4-5-7-19(16)23(30)24-18-8-9-21-20(14-18)25-22(26(21)3)15-27-10-12-28(13-11-27)17(2)29/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.887 kcal/mol

Physical Properties
Molecular Weight: 405.502 g/mol	logS: -4.06855	SlogP: 3.42372	Reactive groups: 0

Topological Properties
Globularity: 0.0623659	Sterimol/B1: 2.31019	Sterimol/B2: 4.25635	Sterimol/B3: 4.93276
Sterimol/B4: 8.05404	Sterimol/L: 20.585

Surface and Volume Properties
Accessible surface: 699.572	Positive charged surface: 474.7	Negative charged surface: 224.872	Volume: 400.125
Hydrophobic surface: 598.492	Hydrophilic surface: 101.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00265459
ASINEX-ZINC02214399