MMsINC Database Search


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MMsINC code: MMs02023282

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H20N2O2/c1-2-12-7-5-6-10-19(12)17(21)16(20)14-11-18-15-9-4-3-8-13(14)15/h3-4,8-9,11-12,18H,2,5-7,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9175 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.3294	SlogP: 3.1417	Reactive groups: 0

Topological Properties
Globularity: 0.130383	Sterimol/B1: 2.56032	Sterimol/B2: 4.04126	Sterimol/B3: 4.22248
Sterimol/B4: 6.68064	Sterimol/L: 15.1479

Surface and Volume Properties
Accessible surface: 511.548	Positive charged surface: 322.254	Negative charged surface: 183.879	Volume: 283.625
Hydrophobic surface: 397.659	Hydrophilic surface: 113.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.