MMsINC Database Search


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MMsINC code: MMs01948552

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NC1CCCC1)Cc1ccncc1

InChI:

InChI=1/C20H21N3O2/c24-19(22-16-5-1-2-6-16)17-7-3-4-15-13-23(20(25)18(15)17)12-14-8-10-21-11-9-14/h3-4,7-11,16H,1-2,5-6,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3162 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.15923	SlogP: 3.4428	Reactive groups: 0

Topological Properties
Globularity: 0.0680844	Sterimol/B1: 2.4142	Sterimol/B2: 2.75497	Sterimol/B3: 4.45453
Sterimol/B4: 8.86379	Sterimol/L: 17.0141

Surface and Volume Properties
Accessible surface: 596.98	Positive charged surface: 434.206	Negative charged surface: 162.774	Volume: 329.75
Hydrophobic surface: 521.601	Hydrophilic surface: 75.379

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.