MMsINC Database Search


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MMsINC code: MMs00502865

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(CC(=O)N\N=C\c1cccnc1)c1ccc(cc1)CCC

InChI:

InChI=1/C17H19N3O2/c1-2-4-14-6-8-16(9-7-14)22-13-17(21)20-19-12-15-5-3-10-18-11-15/h3,5-12H,2,4,13H2,1H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0351 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.86119	SlogP: 2.56317	Reactive groups: 0

Topological Properties
Globularity: 0.0106852	Sterimol/B1: 2.47976	Sterimol/B2: 3.06392	Sterimol/B3: 3.3785
Sterimol/B4: 4.97988	Sterimol/L: 21.617

Surface and Volume Properties
Accessible surface: 605.863	Positive charged surface: 414.104	Negative charged surface: 191.758	Volume: 300.5
Hydrophobic surface: 472.232	Hydrophilic surface: 133.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.