MMsINC Database Search


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MMsINC code: MMs01134426

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCC)-c2ccccc2)cc1

InChI:

InChI=1/C20H21N3O2/c1-3-13-21-20(24)19-14-18(15-7-5-4-6-8-15)22-23(19)16-9-11-17(25-2)12-10-16/h4-12,14H,3,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3457 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.81238	SlogP: 3.6877	Reactive groups: 0

Topological Properties
Globularity: 0.0332728	Sterimol/B1: 2.34854	Sterimol/B2: 2.76282	Sterimol/B3: 3.36083
Sterimol/B4: 12.7608	Sterimol/L: 16.7815

Surface and Volume Properties
Accessible surface: 634.039	Positive charged surface: 409.481	Negative charged surface: 224.559	Volume: 336.625
Hydrophobic surface: 550.054	Hydrophilic surface: 83.985

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.