MMsINC Database Search


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MMsINC code: MMs01734487

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1c2c(cc(cc2)C)C(Nc2ccc(cc2)C)CC1C)C(C)C

InChI:

InChI=1/C22H28N2O/c1-14(2)22(25)24-17(5)13-20(19-12-16(4)8-11-21(19)24)23-18-9-6-15(3)7-10-18/h6-12,14,17,20,23H,13H2,1-5H3/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.465 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.0819	SlogP: 5.33334	Reactive groups: 0

Topological Properties
Globularity: 0.0831638	Sterimol/B1: 3.02896	Sterimol/B2: 3.56915	Sterimol/B3: 4.79263
Sterimol/B4: 6.87898	Sterimol/L: 17.2131

Surface and Volume Properties
Accessible surface: 603.366	Positive charged surface: 391.875	Negative charged surface: 211.491	Volume: 354.375
Hydrophobic surface: 520.34	Hydrophilic surface: 83.026

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

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.