MMsINC Database Search


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MMsINC code: MMs02445434

Type: Neutral
Formula: C₂₂H₂₉NO

SMILES:

O1C(NC(CC1C)(C)C)(C(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H29NO/c1-17(15-19-11-7-5-8-12-19)22(20-13-9-6-10-14-20)23-21(3,4)16-18(2)24-22/h5-14,17-18,23H,15-16H2,1-4H3/t17-,18-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.517 kcal/mol

Physical Properties
Molecular Weight: 323.48 g/mol	logS: -4.88913	SlogP: 5.20667	Reactive groups: 0

Topological Properties
Globularity: 0.390182	Sterimol/B1: 2.21164	Sterimol/B2: 2.57947	Sterimol/B3: 7.23673
Sterimol/B4: 9.37919	Sterimol/L: 13.2506

Surface and Volume Properties
Accessible surface: 568.418	Positive charged surface: 348.512	Negative charged surface: 219.906	Volume: 346.5
Hydrophobic surface: 502.561	Hydrophilic surface: 65.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.