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COMGENEX-ZINC04753391

MMsINC code: MMs01157800

Type: Ionized
Formula: C₂₃H₃₂N₅O₃+

SMILES:

O1CC[NH+](CC1)CCCN(C(=O)c1nccnc1)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C23H31N5O3/c29-22(26-9-7-20-5-2-1-3-6-20)8-14-28(23(30)21-19-24-10-11-25-21)13-4-12-27-15-17-31-18-16-27/h1-3,5-6,10-11,19H,4,7-9,12-18H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.512 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.541 g/mol	logS: -1.31227	SlogP: -0.02703	Reactive groups: 0

Topological Properties
Globularity: 0.0447753	Sterimol/B1: 3.05774	Sterimol/B2: 3.14835	Sterimol/B3: 4.462
Sterimol/B4: 9.33197	Sterimol/L: 21.7165

Surface and Volume Properties
Accessible surface: 767.144	Positive charged surface: 595.019	Negative charged surface: 172.125	Volume: 432.375
Hydrophobic surface: 630.668	Hydrophilic surface: 136.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01157799
COMGENEX-ZINC04753391