MMsINC Database Search


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MMsINC code: MMs01330202

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NNC=C1CCCCC1

InChI:

InChI=1/C14H18N2O2/c17-13-8-6-12(7-9-13)14(18)16-15-10-11-4-2-1-3-5-11/h6-10,15,17H,1-5H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2149 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.60685	SlogP: 2.4746	Reactive groups: 0

Topological Properties
Globularity: 0.0255214	Sterimol/B1: 2.53117	Sterimol/B2: 2.94739	Sterimol/B3: 3.15601
Sterimol/B4: 5.28314	Sterimol/L: 16.5225

Surface and Volume Properties
Accessible surface: 496.844	Positive charged surface: 315.295	Negative charged surface: 181.548	Volume: 246.375
Hydrophobic surface: 386.498	Hydrophilic surface: 110.346

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.