MMsINC Database Search


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MMsINC code: MMs02442290

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

OC12NNC(C1CN(Cc1ccccc1)C2=O)c1ccccc1

InChI:

InChI=1/C18H19N3O2/c22-17-18(23)15(12-21(17)11-13-7-3-1-4-8-13)16(19-20-18)14-9-5-2-6-10-14/h1-10,15-16,19-20,23H,11-12H2/t15-,16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.628 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -2.70301	SlogP: 1.5446	Reactive groups: 1

Topological Properties
Globularity: 0.171984	Sterimol/B1: 2.70726	Sterimol/B2: 2.86148	Sterimol/B3: 4.68532
Sterimol/B4: 7.66827	Sterimol/L: 13.439

Surface and Volume Properties
Accessible surface: 542.318	Positive charged surface: 322.006	Negative charged surface: 220.312	Volume: 297.75
Hydrophobic surface: 412.806	Hydrophilic surface: 129.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.