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OTAVA-ZINC04745006

MMsINC code: MMs02585335

Type: Ionized
Formula: C₂₂H₂₂N₃O₃-

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C(=CC=C2)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C22H23N3O3/c1-14-6-4-11-20-24-19(13-25(14)20)15-7-5-8-16(12-15)23-21(26)17-9-2-3-10-18(17)22(27)28/h4-8,11-13,17-18H,2-3,9-10H2,1H3,(H,23,26)(H,27,28)/p-1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7752 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -4.87122	SlogP: 2.9325	Reactive groups: 0

Topological Properties
Globularity: 0.0266356	Sterimol/B1: 2.40291	Sterimol/B2: 3.8946	Sterimol/B3: 5.44954
Sterimol/B4: 5.92371	Sterimol/L: 18.728

Surface and Volume Properties
Accessible surface: 635.27	Positive charged surface: 384.661	Negative charged surface: 250.609	Volume: 360.375
Hydrophobic surface: 523.805	Hydrophilic surface: 111.465

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

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:

MMs02585334
OTAVA-ZINC04745006