MMsINC Database Search


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MMsINC code: MMs01491821

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

Oc1c(\C=N\N=C(\C(=O)c2ccccc2)/c2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C22H19N3O3/c1-15-21(27)19(18(14-26)12-23-15)13-24-25-20(16-8-4-2-5-9-16)22(28)17-10-6-3-7-11-17/h2-13,26-27H,14H2,1H3/b24-13+,25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.003 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.35527	SlogP: 3.56042	Reactive groups: 0

Topological Properties
Globularity: 0.0356556	Sterimol/B1: 2.05807	Sterimol/B2: 4.03404	Sterimol/B3: 5.85788
Sterimol/B4: 8.19005	Sterimol/L: 16.0898

Surface and Volume Properties
Accessible surface: 633.573	Positive charged surface: 405.827	Negative charged surface: 227.746	Volume: 358.125
Hydrophobic surface: 501.021	Hydrophilic surface: 132.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.