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COMGENEX-ZINC04762373

MMsINC code: MMs01158647

Type: Ionized
Formula: C₂₃H₃₂N₅O₂+

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCC[NH+]1CCCCC1)c1nccnc1

InChI:

InChI=1/C23H31N5O2/c29-22(26-13-18-27-14-5-2-6-15-27)10-17-28(16-9-20-7-3-1-4-8-20)23(30)21-19-24-11-12-25-21/h1,3-4,7-8,11-12,19H,2,5-6,9-10,13-18H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5625 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -1.57317	SlogP: 0.73657	Reactive groups: 0

Topological Properties
Globularity: 0.033858	Sterimol/B1: 3.02209	Sterimol/B2: 3.15457	Sterimol/B3: 3.86758
Sterimol/B4: 10.8249	Sterimol/L: 20.6897

Surface and Volume Properties
Accessible surface: 733.72	Positive charged surface: 556.279	Negative charged surface: 177.44	Volume: 422.75
Hydrophobic surface: 633.277	Hydrophilic surface: 100.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01158646
COMGENEX-ZINC04762373