MMsINC Database Search


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MMsINC code: MMs02916786

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

Oc1cc(ccc1O)\C=N\NC(=O)C1CCCCC1

InChI:

InChI=1/C14H18N2O3/c17-12-7-6-10(8-13(12)18)9-15-16-14(19)11-4-2-1-3-5-11/h6-9,11,17-18H,1-5H2,(H,16,19)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3655 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.90087	SlogP: 2.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0232937	Sterimol/B1: 2.8179	Sterimol/B2: 2.93924	Sterimol/B3: 3.27259
Sterimol/B4: 4.79245	Sterimol/L: 17.0498

Surface and Volume Properties
Accessible surface: 511.258	Positive charged surface: 355.52	Negative charged surface: 155.738	Volume: 256.5
Hydrophobic surface: 343.944	Hydrophilic surface: 167.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.