MMsINC Database Search


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MMsINC code: MMs00490555

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1ncccc1

InChI:

InChI=1/C20H17N3O2/c1-25-15-11-9-14(10-12-15)19-22-17-7-3-2-6-16(17)20(24)23(19)18-8-4-5-13-21-18/h2-13,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.83 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -3.94631	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.235381	Sterimol/B1: 2.55332	Sterimol/B2: 2.8321	Sterimol/B3: 5.11529
Sterimol/B4: 10.7188	Sterimol/L: 13.6978

Surface and Volume Properties
Accessible surface: 556.453	Positive charged surface: 365.803	Negative charged surface: 190.65	Volume: 318.5
Hydrophobic surface: 487.795	Hydrophilic surface: 68.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.