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COMGENEX-ZINC06722021

MMsINC code: MMs01192684

Type: Ionized
Formula: C₁₈H₂₂N₃O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-])C1CCC1

InChI:

InChI=1/C18H23N3O3/c1-3-11(2)21-15-8-7-13(18(23)24)9-14(15)20-16(21)10-19-17(22)12-5-4-6-12/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,22)(H,23,24)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.58666	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.123121	Sterimol/B1: 2.33001	Sterimol/B2: 3.3092	Sterimol/B3: 4.70066
Sterimol/B4: 8.43466	Sterimol/L: 16.3644

Surface and Volume Properties
Accessible surface: 570.485	Positive charged surface: 232.569	Negative charged surface: 187.899	Volume: 322.625
Hydrophobic surface: 377.232	Hydrophilic surface: 193.253

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:

MMs01192683
COMGENEX-ZINC06722021