MMsINC Database Search


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MMsINC code: MMs02654244

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2007 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.93782	SlogP: 3.6861	Reactive groups: 0

Topological Properties
Globularity: 0.0379575	Sterimol/B1: 2.20414	Sterimol/B2: 2.5135	Sterimol/B3: 4.10513
Sterimol/B4: 10.5846	Sterimol/L: 16.7743

Surface and Volume Properties
Accessible surface: 629.215	Positive charged surface: 392.06	Negative charged surface: 237.155	Volume: 336.375
Hydrophobic surface: 533.968	Hydrophilic surface: 95.247

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.