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CHEMBLOCK-ZINC04575684

MMsINC code: MMs00557959

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1

InChI:

InChI=1/C22H26N4O3/c27-21(19-7-2-1-3-8-19)25-20(16-18-6-4-9-23-17-18)22(28)24-10-5-11-26-12-14-29-15-13-26/h1-4,6-9,16-17H,5,10-15H2,(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)=91.0845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.15146	SlogP: 0.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0694366	Sterimol/B1: 2.89802	Sterimol/B2: 3.68758	Sterimol/B3: 4.56466
Sterimol/B4: 9.29669	Sterimol/L: 18.3106

Surface and Volume Properties
Accessible surface: 717.371	Positive charged surface: 527.204	Negative charged surface: 190.167	Volume: 397.125
Hydrophobic surface: 603.894	Hydrophilic surface: 113.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00557958
CHEMBLOCK-ZINC04575684