MMsINC Database Search


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MMsINC code: MMs00243067

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-15-18-10-4-5-12-20(18)22(27)25(24-15)14-21(26)23-13-17-9-6-8-16-7-2-3-11-19(16)17/h2-12H,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.583 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.91117	SlogP: 3.6024	Reactive groups: 0

Topological Properties
Globularity: 0.025956	Sterimol/B1: 2.29729	Sterimol/B2: 3.08383	Sterimol/B3: 3.47987
Sterimol/B4: 7.72452	Sterimol/L: 18.3506

Surface and Volume Properties
Accessible surface: 626.911	Positive charged surface: 359.528	Negative charged surface: 258.966	Volume: 345.125
Hydrophobic surface: 530.857	Hydrophilic surface: 96.054

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