MMsINC Database Search


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MMsINC code: MMs00505560

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCc1nc2c(n1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C18H19N3O/c1-14(22)19-12-11-18-20-16-9-5-6-10-17(16)21(18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6747 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.51327	SlogP: 3.02957	Reactive groups: 0

Topological Properties
Globularity: 0.0822442	Sterimol/B1: 3.33278	Sterimol/B2: 3.65628	Sterimol/B3: 5.87526
Sterimol/B4: 6.22027	Sterimol/L: 14.851

Surface and Volume Properties
Accessible surface: 558.75	Positive charged surface: 336.834	Negative charged surface: 221.917	Volume: 298.125
Hydrophobic surface: 468.343	Hydrophilic surface: 90.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.