MMsINC Database Search


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MMsINC code: MMs01844617

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1cccc1\C=C\C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C18H18N2O2/c1-13-4-6-17-16(11-13)14(12-20-17)8-9-19-18(21)7-5-15-3-2-10-22-15/h2-7,10-12,20H,8-9H2,1H3,(H,19,21)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.897 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.38159	SlogP: 3.44139	Reactive groups: 0

Topological Properties
Globularity: 0.0388477	Sterimol/B1: 1.96932	Sterimol/B2: 3.22464	Sterimol/B3: 3.85586
Sterimol/B4: 8.25275	Sterimol/L: 18.6568

Surface and Volume Properties
Accessible surface: 586.029	Positive charged surface: 335.862	Negative charged surface: 245.669	Volume: 296
Hydrophobic surface: 479.227	Hydrophilic surface: 106.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.