MMsINC Database Search


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MMsINC code: MMs00201651

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

OC1(N(N=C(C1)CC)C(=O)c1cccc(C)c1O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.135 kcal/mol

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

Topological Properties
Globularity: 0.137931	Sterimol/B1: 2.53594	Sterimol/B2: 3.96613	Sterimol/B3: 4.67744
Sterimol/B4: 9.61336	Sterimol/L: 13.6483

Surface and Volume Properties
Accessible surface: 556.641	Positive charged surface: 374.023	Negative charged surface: 182.619	Volume: 310.75
Hydrophobic surface: 433.819	Hydrophilic surface: 122.822

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.