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COMGENEX-ZINC06690074

MMsINC code: MMs01185315

Type: Ionized
Formula: C₁₈H₂₅N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NCCC

InChI:

InChI=1/C18H26N4O3/c1-4-9-19-18(25)20-10-8-16-21-14-11-13(17(23)24)6-7-15(14)22(16)12(3)5-2/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24)(H2,19,20,25)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.28253 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.19425	SlogP: 1.71797	Reactive groups: 1

Topological Properties
Globularity: 0.0412481	Sterimol/B1: 3.43769	Sterimol/B2: 3.64871	Sterimol/B3: 4.96808
Sterimol/B4: 5.50216	Sterimol/L: 20.2152

Surface and Volume Properties
Accessible surface: 636.659	Positive charged surface: 421.462	Negative charged surface: 215.197	Volume: 344.75
Hydrophobic surface: 404.782	Hydrophilic surface: 231.877

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

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:

MMs01185314
COMGENEX-ZINC06690074