MMsINC Database Search


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MMsINC code: MMs02023422

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H20N2O2/c1-11-7-5-6-10-19(11)17(21)16(20)15-12(2)18-14-9-4-3-8-13(14)15/h3-4,8-9,11,18H,5-7,10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.7 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.44102	SlogP: 3.06002	Reactive groups: 0

Topological Properties
Globularity: 0.148408	Sterimol/B1: 2.11509	Sterimol/B2: 3.45472	Sterimol/B3: 5.11666
Sterimol/B4: 8.461	Sterimol/L: 13.9029

Surface and Volume Properties
Accessible surface: 513.594	Positive charged surface: 336.011	Negative charged surface: 173.583	Volume: 282.875
Hydrophobic surface: 437.935	Hydrophilic surface: 75.659

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.