MMsINC Database Search


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MMsINC code: MMs00919303

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(CC=C)C(=O)Nc2c1ccc(c2)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H19N3O3/c1-2-10-24-20(26)17-8-7-15(12-18(17)22-21(24)27)19(25)23-11-9-14-5-3-4-6-16(14)13-23/h2-8,12H,1,9-11,13H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8718 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.32005	SlogP: 3.32517	Reactive groups: 0

Topological Properties
Globularity: 0.0646749	Sterimol/B1: 2.85794	Sterimol/B2: 4.57142	Sterimol/B3: 4.91491
Sterimol/B4: 5.81006	Sterimol/L: 17.6822

Surface and Volume Properties
Accessible surface: 605.888	Positive charged surface: 361.779	Negative charged surface: 244.109	Volume: 340.75
Hydrophobic surface: 429.023	Hydrophilic surface: 176.865

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.