MMsINC Database Search


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MMsINC code: MMs00688388

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-15(27-18-10-3-2-4-11-18)22(26)23-17-9-7-8-16(14-17)21-24-19-12-5-6-13-20(19)25-21/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.696 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.86426	SlogP: 4.6359	Reactive groups: 0

Topological Properties
Globularity: 0.0354017	Sterimol/B1: 1.99627	Sterimol/B2: 5.2099	Sterimol/B3: 5.72709
Sterimol/B4: 6.18197	Sterimol/L: 19.5388

Surface and Volume Properties
Accessible surface: 649.138	Positive charged surface: 368.129	Negative charged surface: 281.009	Volume: 347.125
Hydrophobic surface: 553.084	Hydrophilic surface: 96.054

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.