MMsINC Database Search


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MMsINC code: MMs02193060

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C(=O)C(C(=O)N)c1nc(cc(n1)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C21H19N3O3/c1-2-27-21(26)18(19(22)25)20-23-16(14-9-5-3-6-10-14)13-17(24-20)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H2,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7465 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.83345	SlogP: 2.9426	Reactive groups: 0

Topological Properties
Globularity: 0.118627	Sterimol/B1: 2.67133	Sterimol/B2: 4.79441	Sterimol/B3: 6.47445
Sterimol/B4: 9.76365	Sterimol/L: 16.2381

Surface and Volume Properties
Accessible surface: 649.806	Positive charged surface: 370.507	Negative charged surface: 267.661	Volume: 348.5
Hydrophobic surface: 492.012	Hydrophilic surface: 157.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.