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CHEMBLOCK-ZINC04575683

MMsINC code: MMs00557957

Type: Ionized
Formula: C₂₁H₂₅N₄O₃+

SMILES:

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

InChI:

InChI=1/C21H24N4O3/c26-20(18-6-2-1-3-7-18)24-19(15-17-5-4-8-22-16-17)21(27)23-9-10-25-11-13-28-14-12-25/h1-8,15-16H,9-14H2,(H,23,27)(H,24,26)/p+1/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.198 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -2.94969	SlogP: -0.1162	Reactive groups: 0

Topological Properties
Globularity: 0.0558705	Sterimol/B1: 2.88778	Sterimol/B2: 3.54972	Sterimol/B3: 3.74658
Sterimol/B4: 9.33385	Sterimol/L: 17.3848

Surface and Volume Properties
Accessible surface: 677.2	Positive charged surface: 490.648	Negative charged surface: 186.552	Volume: 376.875
Hydrophobic surface: 566.067	Hydrophilic surface: 111.133

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:

MMs00557956
CHEMBLOCK-ZINC04575683