MMsINC Database Search


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MMsINC code: MMs02609657

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(C(=O)c1ccc(N(CC)c2nc(cc(n2)C)C)cc1)C

InChI:

InChI=1/C16H19N3O2/c1-5-19(16-17-11(2)10-12(3)18-16)14-8-6-13(7-9-14)15(20)21-4/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2046 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.97647	SlogP: 3.03804	Reactive groups: 0

Topological Properties
Globularity: 0.074054	Sterimol/B1: 2.50964	Sterimol/B2: 3.09671	Sterimol/B3: 4.40845
Sterimol/B4: 8.75637	Sterimol/L: 16.3229

Surface and Volume Properties
Accessible surface: 559.541	Positive charged surface: 399.535	Negative charged surface: 160.006	Volume: 289.125
Hydrophobic surface: 484.634	Hydrophilic surface: 74.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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.