MMsINC Database Search


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MMsINC code: MMs02023328

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)NC1CCCCC1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H20N2O2/c1-11-6-2-4-8-14(11)19-17(21)16(20)13-10-18-15-9-5-3-7-12(13)15/h3,5,7,9-11,14,18H,2,4,6,8H2,1H3,(H,19,21)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2292 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.82517	SlogP: 3.0455	Reactive groups: 0

Topological Properties
Globularity: 0.0517035	Sterimol/B1: 2.28006	Sterimol/B2: 2.42645	Sterimol/B3: 4.78802
Sterimol/B4: 5.96578	Sterimol/L: 16.9633

Surface and Volume Properties
Accessible surface: 532.624	Positive charged surface: 334.486	Negative charged surface: 192.734	Volume: 284.75
Hydrophobic surface: 404.903	Hydrophilic surface: 127.721

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

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.