MMsINC Database Search


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MMsINC code: MMs00603393

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1ccccc1C(=O)NN=C1CCCCCC1

InChI:

InChI=1/C14H18N2O2/c17-13-10-6-5-9-12(13)14(18)16-15-11-7-3-1-2-4-8-11/h5-6,9-10,17H,1-4,7-8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0233 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.05376	SlogP: 2.8322	Reactive groups: 0

Topological Properties
Globularity: 0.0356045	Sterimol/B1: 2.55629	Sterimol/B2: 3.12278	Sterimol/B3: 3.15772
Sterimol/B4: 5.9482	Sterimol/L: 14.8646

Surface and Volume Properties
Accessible surface: 474.541	Positive charged surface: 306.489	Negative charged surface: 168.052	Volume: 243
Hydrophobic surface: 380.408	Hydrophilic surface: 94.133

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.