MMsINC Database Search


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MMsINC code: MMs00381935

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)\C=C\c1ccccc1

InChI:

InChI=1/C18H19N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-11H,12-15H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.15 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -2.85455	SlogP: 2.4436	Reactive groups: 0

Topological Properties
Globularity: 0.033837	Sterimol/B1: 2.97553	Sterimol/B2: 3.03013	Sterimol/B3: 3.89816
Sterimol/B4: 6.20653	Sterimol/L: 18.0733

Surface and Volume Properties
Accessible surface: 566.207	Positive charged surface: 366.833	Negative charged surface: 199.373	Volume: 298.625
Hydrophobic surface: 509.282	Hydrophilic surface: 56.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.