MMsINC Database Search


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MMsINC code: MMs02689179

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1ccccc1C(Nc1ccccc1)C#N

InChI:

InChI=1/C21H18N2O/c22-15-20(23-18-11-5-2-6-12-18)19-13-7-8-14-21(19)24-16-17-9-3-1-4-10-17/h1-14,20,23H,16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.229 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.14489	SlogP: 5.30428	Reactive groups: 0

Topological Properties
Globularity: 0.08653	Sterimol/B1: 2.61056	Sterimol/B2: 3.7485	Sterimol/B3: 5.09458
Sterimol/B4: 9.54131	Sterimol/L: 14.8534

Surface and Volume Properties
Accessible surface: 604.594	Positive charged surface: 310.582	Negative charged surface: 294.012	Volume: 322.25
Hydrophobic surface: 535.785	Hydrophilic surface: 68.809

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.