MMsINC Database Search


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MMsINC code: MMs01185349

Type: Ionized
Formula: C₁₉H₂₆N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(C)C)C(NC(=O)CCC)C(C)C

InChI:

InChI=1/C19H27N3O3/c1-6-7-16(23)21-17(11(2)3)18-20-14-10-13(19(24)25)8-9-15(14)22(18)12(4)5/h8-12,17H,6-7H2,1-5H3,(H,21,23)(H,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7984 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.01591	SlogP: 2.7851	Reactive groups: 0

Topological Properties
Globularity: 0.199663	Sterimol/B1: 3.63024	Sterimol/B2: 4.95726	Sterimol/B3: 6.33033
Sterimol/B4: 7.00743	Sterimol/L: 16.634

Surface and Volume Properties
Accessible surface: 620.938	Positive charged surface: 383.771	Negative charged surface: 237.167	Volume: 350.5
Hydrophobic surface: 397.406	Hydrophilic surface: 223.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01185348
COMGENEX-ZINC06690098