MMsINC Database Search


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MMsINC code: MMs00138550

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(CC(=O)N1N=CCC1c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C20H17N3O2/c24-19(23-17(11-13-22-23)15-6-2-1-3-7-15)14-25-18-10-4-8-16-9-5-12-21-20(16)18/h1-10,12-13,17H,11,14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.572 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.12828	SlogP: 3.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0631304	Sterimol/B1: 2.3406	Sterimol/B2: 3.11338	Sterimol/B3: 4.85339
Sterimol/B4: 8.10139	Sterimol/L: 15.692

Surface and Volume Properties
Accessible surface: 600.289	Positive charged surface: 377.467	Negative charged surface: 217.159	Volume: 320.625
Hydrophobic surface: 512.451	Hydrophilic surface: 87.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.