MMsINC Database Search


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MMsINC code: MMs03305253

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C)C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H18N2O/c1-15-10-12-17(13-11-15)22-20(23)19(16-7-3-2-4-8-16)18-9-5-6-14-21-18/h2-14,19H,1H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.756 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.4275	SlogP: 4.16062	Reactive groups: 0

Topological Properties
Globularity: 0.0960453	Sterimol/B1: 3.74401	Sterimol/B2: 4.11162	Sterimol/B3: 4.56026
Sterimol/B4: 6.94726	Sterimol/L: 14.5752

Surface and Volume Properties
Accessible surface: 573.304	Positive charged surface: 344.702	Negative charged surface: 228.602	Volume: 309.875
Hydrophobic surface: 536.069	Hydrophilic surface: 37.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.