MMsINC Database Search


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MMsINC code: MMs02125372

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

OCC(C(=O)N(Cc1ccncc1)CC)c1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2164 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -1.99548	SlogP: 2.4726	Reactive groups: 0

Topological Properties
Globularity: 0.151731	Sterimol/B1: 2.41775	Sterimol/B2: 3.25883	Sterimol/B3: 5.28483
Sterimol/B4: 8.19359	Sterimol/L: 14.8867

Surface and Volume Properties
Accessible surface: 524.877	Positive charged surface: 371.28	Negative charged surface: 153.597	Volume: 291.625
Hydrophobic surface: 431.01	Hydrophilic surface: 93.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.