MMsINC Database Search


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MMsINC code: MMs02023279

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C(C(=O)N1CC(CCC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O2/c1-11-5-4-8-18(10-11)16(20)15(19)13-9-17-14-7-3-2-6-12(13)14/h2-3,6-7,9,11,17H,4-5,8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3719 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.00219	SlogP: 2.6091	Reactive groups: 0

Topological Properties
Globularity: 0.030052	Sterimol/B1: 3.0993	Sterimol/B2: 3.20925	Sterimol/B3: 3.27043
Sterimol/B4: 5.42699	Sterimol/L: 16.0833

Surface and Volume Properties
Accessible surface: 498.637	Positive charged surface: 322.105	Negative charged surface: 170.86	Volume: 265.875
Hydrophobic surface: 385.947	Hydrophilic surface: 112.69

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.