MMsINC Database Search


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MMsINC code: MMs02479232

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

OC(=O)C1N(CCc2c1[nH]c1c2cccc1)CCC=C

InChI:

InChI=1/C16H18N2O2/c1-2-3-9-18-10-8-12-11-6-4-5-7-13(11)17-14(12)15(18)16(19)20/h2,4-7,15,17H,1,3,8-10H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9227 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.57046	SlogP: 2.82327	Reactive groups: 0

Topological Properties
Globularity: 0.03256	Sterimol/B1: 3.01461	Sterimol/B2: 3.2365	Sterimol/B3: 3.3084
Sterimol/B4: 6.57465	Sterimol/L: 16.4443

Surface and Volume Properties
Accessible surface: 509.018	Positive charged surface: 320.139	Negative charged surface: 183.1	Volume: 267.25
Hydrophobic surface: 360.587	Hydrophilic surface: 148.431

Pharmacophoric Properties
Hydrogen bond donors: 3	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.