MMsINC Database Search


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MMsINC code: MMs01232141

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)C1CC1

InChI:

InChI=1/C18H18N2O2/c21-18(15-10-11-15)20-19-12-16-8-4-5-9-17(16)22-13-14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.956 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.89739	SlogP: 3.3921	Reactive groups: 0

Topological Properties
Globularity: 0.0797705	Sterimol/B1: 2.097	Sterimol/B2: 3.60939	Sterimol/B3: 3.6724
Sterimol/B4: 8.49221	Sterimol/L: 14.5142

Surface and Volume Properties
Accessible surface: 558.997	Positive charged surface: 362.757	Negative charged surface: 196.241	Volume: 301
Hydrophobic surface: 456.834	Hydrophilic surface: 102.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.