MMsINC Database Search


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MMsINC code: MMs01176884

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CCCNC(=O)c1cc(nc2c1cc(cc2)C)-c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5009 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.07492	SlogP: 3.37152	Reactive groups: 0

Topological Properties
Globularity: 0.0110342	Sterimol/B1: 1.969	Sterimol/B2: 2.50419	Sterimol/B3: 2.51095
Sterimol/B4: 12.4358	Sterimol/L: 16.753

Surface and Volume Properties
Accessible surface: 636.033	Positive charged surface: 452.042	Negative charged surface: 173.089	Volume: 334.375
Hydrophobic surface: 557.064	Hydrophilic surface: 78.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.