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MMsINC code: MMs01192072

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-10(2)19-14-6-5-12(16(21)22)9-13(14)18-15(19)7-8-17-11(3)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0965 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.83141	SlogP: 1.14487	Reactive groups: 0

Topological Properties
Globularity: 0.0795758	Sterimol/B1: 2.29082	Sterimol/B2: 2.49257	Sterimol/B3: 5.03057
Sterimol/B4: 7.84014	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 543.747	Positive charged surface: 333.516	Negative charged surface: 210.231	Volume: 296.5
Hydrophobic surface: 349.648	Hydrophilic surface: 194.099

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

search links for this molecule:

Parent related molecule:

MMs01192071
COMGENEX-ZINC06712752