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MMsINC code: MMs01760268

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(NC(C)c1ccccc1)C(C1CCCC1)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-16(17-10-4-2-5-11-17)22-21(23)20(19-14-8-9-15-19)18-12-6-3-7-13-18/h2-7,10-13,16,19-20H,8-9,14-15H2,1H3,(H,22,23)/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8554 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -5.8482	SlogP: 4.9333	Reactive groups: 0

Topological Properties
Globularity: 0.13566	Sterimol/B1: 2.21337	Sterimol/B2: 3.07227	Sterimol/B3: 5.16713
Sterimol/B4: 9.35631	Sterimol/L: 15.2567

Surface and Volume Properties
Accessible surface: 596.79	Positive charged surface: 378.929	Negative charged surface: 217.861	Volume: 330.375
Hydrophobic surface: 561.999	Hydrophilic surface: 34.791

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.