MMsINC Database Search


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MMsINC code: MMs03274593

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NN=C1CCC(CC1)CC

InChI:

InChI=1/C15H20N2O2/c1-2-11-3-7-13(8-4-11)16-17-15(19)12-5-9-14(18)10-6-12/h5-6,9-11,18H,2-4,7-8H2,1H3,(H,17,19)/b16-13-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0739 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.56898	SlogP: 3.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0332536	Sterimol/B1: 2.14679	Sterimol/B2: 2.95982	Sterimol/B3: 3.4996
Sterimol/B4: 6.50398	Sterimol/L: 16.2337

Surface and Volume Properties
Accessible surface: 517.711	Positive charged surface: 335.557	Negative charged surface: 182.154	Volume: 264.125
Hydrophobic surface: 381.062	Hydrophilic surface: 136.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.