MMsINC Database Search


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MMsINC code: MMs02651928

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.091 kcal/mol

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

Topological Properties
Globularity: 0.120943	Sterimol/B1: 2.52142	Sterimol/B2: 3.96669	Sterimol/B3: 4.56936
Sterimol/B4: 9.49375	Sterimol/L: 13.6622

Surface and Volume Properties
Accessible surface: 553.212	Positive charged surface: 381.294	Negative charged surface: 171.918	Volume: 309.25
Hydrophobic surface: 431.535	Hydrophilic surface: 121.677

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.