MMsINC Database Search


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MMsINC code: MMs00684324

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(N(C(c1ccccc1)c1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C22H21NO/c1-18(24)23(17-19-11-5-2-6-12-19)22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.446 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -4.96818	SlogP: 5.1866	Reactive groups: 0

Topological Properties
Globularity: 0.18621	Sterimol/B1: 2.57483	Sterimol/B2: 2.89351	Sterimol/B3: 4.74688
Sterimol/B4: 9.15689	Sterimol/L: 14.8073

Surface and Volume Properties
Accessible surface: 544.966	Positive charged surface: 310.817	Negative charged surface: 234.149	Volume: 327
Hydrophobic surface: 513.974	Hydrophilic surface: 30.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.