MMsINC Database Search


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MMsINC code: MMs00840331

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(C)c1ccc(Nc2ncccc2C(=O)NCCC(C)C)cc1

InChI:

InChI=1/C18H23N3O2/c1-13(2)10-12-20-18(22)16-5-4-11-19-17(16)21-14-6-8-15(23-3)9-7-14/h4-9,11,13H,10,12H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7629 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.81425	SlogP: 3.6097	Reactive groups: 0

Topological Properties
Globularity: 0.026903	Sterimol/B1: 2.41941	Sterimol/B2: 3.91813	Sterimol/B3: 4.31995
Sterimol/B4: 6.36818	Sterimol/L: 19.8202

Surface and Volume Properties
Accessible surface: 610.712	Positive charged surface: 440.393	Negative charged surface: 170.319	Volume: 319.875
Hydrophobic surface: 505.399	Hydrophilic surface: 105.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.