MMsINC Database Search


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MMsINC code: MMs02674115

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)NCc1ccccc1

InChI:

InChI=1/C22H22N2O/c25-22(23-16-19-10-4-1-5-11-19)24(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1207 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.80204	SlogP: 5.3978	Reactive groups: 0

Topological Properties
Globularity: 0.102672	Sterimol/B1: 2.7588	Sterimol/B2: 3.23666	Sterimol/B3: 4.75657
Sterimol/B4: 8.96856	Sterimol/L: 15.3308

Surface and Volume Properties
Accessible surface: 611.468	Positive charged surface: 348.593	Negative charged surface: 262.875	Volume: 346
Hydrophobic surface: 567.95	Hydrophilic surface: 43.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.