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CHEMBLOCK-ZINC04575685

MMsINC code: MMs00557961

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O=C(N\C(=C\c1cccnc1)\C(=O)NCC[NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H26N4O2/c27-21(19-9-3-1-4-10-19)25-20(16-18-8-7-11-23-17-18)22(28)24-12-15-26-13-5-2-6-14-26/h1,3-4,7-11,16-17H,2,5-6,12-15H2,(H,24,28)(H,25,27)/p+1/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -3.41236	SlogP: 1.0375	Reactive groups: 0

Topological Properties
Globularity: 0.0520361	Sterimol/B1: 2.8336	Sterimol/B2: 3.56663	Sterimol/B3: 3.73013
Sterimol/B4: 9.38389	Sterimol/L: 18.3709

Surface and Volume Properties
Accessible surface: 694.502	Positive charged surface: 500.313	Negative charged surface: 194.188	Volume: 385.375
Hydrophobic surface: 598.724	Hydrophilic surface: 95.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00557960
CHEMBLOCK-ZINC04575685