MMsINC Database Search


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MMsINC code: MMs00132954

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)CC(C(=O)Nc1ncc(cc1)C)C#N

InChI:

InChI=1/C18H19N3O2/c1-3-23-16-7-5-14(6-8-16)10-15(11-19)18(22)21-17-9-4-13(2)12-20-17/h4-9,12,15H,3,10H2,1-2H3,(H,20,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3502 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.14137	SlogP: 3.10967	Reactive groups: 0

Topological Properties
Globularity: 0.0417343	Sterimol/B1: 2.73716	Sterimol/B2: 3.38596	Sterimol/B3: 4.15965
Sterimol/B4: 5.36138	Sterimol/L: 20.308

Surface and Volume Properties
Accessible surface: 599.804	Positive charged surface: 381.493	Negative charged surface: 218.311	Volume: 308.75
Hydrophobic surface: 461.589	Hydrophilic surface: 138.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.