MMsINC Database Search


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MMsINC code: MMs00535880

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1c2CCCCCc2nc(N)c1C#N)C

InChI:

InChI=1/C19H19N3O2/c1-24-19(23)13-9-7-12(8-10-13)17-14-5-3-2-4-6-16(14)22-18(21)15(17)11-20/h7-10H,2-6H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2829 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.92195	SlogP: 3.25792	Reactive groups: 0

Topological Properties
Globularity: 0.0672504	Sterimol/B1: 2.70691	Sterimol/B2: 4.01801	Sterimol/B3: 4.04096
Sterimol/B4: 7.34368	Sterimol/L: 15.452

Surface and Volume Properties
Accessible surface: 561.747	Positive charged surface: 387.505	Negative charged surface: 173.12	Volume: 312.125
Hydrophobic surface: 384.152	Hydrophilic surface: 177.595

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.