MMsINC Database Search


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MMsINC code: MMs01308013

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1cc(ccc1O)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-2-27-20-13-14(11-12-19(20)26)21-23-16-8-4-3-7-15(16)22-24-17-9-5-6-10-18(17)25(21)22/h3-13,21,23,26H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.158 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.99382	SlogP: 4.8755	Reactive groups: 0

Topological Properties
Globularity: 0.119455	Sterimol/B1: 3.71703	Sterimol/B2: 4.31233	Sterimol/B3: 4.68177
Sterimol/B4: 8.11525	Sterimol/L: 15.4079

Surface and Volume Properties
Accessible surface: 604.008	Positive charged surface: 373.441	Negative charged surface: 230.566	Volume: 343.625
Hydrophobic surface: 479.735	Hydrophilic surface: 124.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.