MMsINC Database Search


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MMsINC code: MMs00683062

Type: Neutral
Formula: C₂₂H₂₇NO

SMILES:

O=C(N1CC(CCC1)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27NO/c1-22(2,3)20-13-11-18(12-14-20)21(24)23-15-7-10-19(16-23)17-8-5-4-6-9-17/h4-6,8-9,11-14,19H,7,10,15-16H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.623 kcal/mol

Physical Properties
Molecular Weight: 321.464 g/mol	logS: -5.70091	SlogP: 5.0039	Reactive groups: 0

Topological Properties
Globularity: 0.0546178	Sterimol/B1: 2.17832	Sterimol/B2: 3.89752	Sterimol/B3: 4.02098
Sterimol/B4: 4.87572	Sterimol/L: 18.8316

Surface and Volume Properties
Accessible surface: 603.62	Positive charged surface: 390.047	Negative charged surface: 213.572	Volume: 346.5
Hydrophobic surface: 517.779	Hydrophilic surface: 85.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.