MMsINC Database Search


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MMsINC code: MMs02651927

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

OC1(N(N=C(C1)CC)C(=O)c1cccc(C)c1O)c1ccncc1

InChI:

InChI=1/C18H19N3O3/c1-3-14-11-18(24,13-7-9-19-10-8-13)21(20-14)17(23)15-6-4-5-12(2)16(15)22/h4-10,22,24H,3,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.421 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.36465	SlogP: 2.86432	Reactive groups: 0

Topological Properties
Globularity: 0.125588	Sterimol/B1: 2.54708	Sterimol/B2: 4.31167	Sterimol/B3: 4.42523
Sterimol/B4: 9.38564	Sterimol/L: 14.038

Surface and Volume Properties
Accessible surface: 557.23	Positive charged surface: 385.34	Negative charged surface: 171.89	Volume: 310.375
Hydrophobic surface: 435.135	Hydrophilic surface: 122.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.