MMsINC Database Search


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MMsINC code: MMs00611915

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C20H21N3O2/c1-3-14-8-7-9-15(4-2)19(14)22-18(24)12-23-13-21-17-11-6-5-10-16(17)20(23)25/h5-11,13H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3017 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.32955	SlogP: 3.56564	Reactive groups: 0

Topological Properties
Globularity: 0.107654	Sterimol/B1: 2.50615	Sterimol/B2: 3.22795	Sterimol/B3: 4.95368
Sterimol/B4: 9.09552	Sterimol/L: 15.7753

Surface and Volume Properties
Accessible surface: 592.501	Positive charged surface: 369.491	Negative charged surface: 223.01	Volume: 332.75
Hydrophobic surface: 457.053	Hydrophilic surface: 135.448

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.