MMsINC Database Search


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MMsINC code: MMs03011193

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21N3O3/c1-14(2)15-7-9-16(10-8-15)22-19(24)12-26-20(25)11-23-13-21-17-5-3-4-6-18(17)23/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3572 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.60755	SlogP: 3.608	Reactive groups: 1

Topological Properties
Globularity: 0.0331541	Sterimol/B1: 3.44077	Sterimol/B2: 3.51592	Sterimol/B3: 3.79447
Sterimol/B4: 5.92203	Sterimol/L: 21.0427

Surface and Volume Properties
Accessible surface: 652.249	Positive charged surface: 419.435	Negative charged surface: 232.814	Volume: 341.125
Hydrophobic surface: 505.947	Hydrophilic surface: 146.302

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.