MMsINC Database Search


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MMsINC code: MMs00074988

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1NCC1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H22N2O2/c20-16-11-15(18-12-13-7-3-1-4-8-13)17(21)19(16)14-9-5-2-6-10-14/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9473 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.84036	SlogP: 2.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0601628	Sterimol/B1: 2.84141	Sterimol/B2: 3.28934	Sterimol/B3: 3.60453
Sterimol/B4: 6.43505	Sterimol/L: 16.6475

Surface and Volume Properties
Accessible surface: 548.271	Positive charged surface: 368.253	Negative charged surface: 180.018	Volume: 288.5
Hydrophobic surface: 469.789	Hydrophilic surface: 78.482

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.