MMsINC Database Search


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MMsINC code: MMs01767336

Type: Neutral
Formula: C₂₄H₃₁NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(Cc1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C24H31NO2/c1-19(2)27-23-13-11-21(12-14-23)22(17-20-9-5-3-6-10-20)18-24(26)25-15-7-4-8-16-25/h3,5-6,9-14,19,22H,4,7-8,15-18H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9032 kcal/mol

Physical Properties
Molecular Weight: 365.517 g/mol	logS: -4.84474	SlogP: 5.20267	Reactive groups: 0

Topological Properties
Globularity: 0.0659168	Sterimol/B1: 2.73563	Sterimol/B2: 4.78354	Sterimol/B3: 4.8098
Sterimol/B4: 8.03723	Sterimol/L: 16.9261

Surface and Volume Properties
Accessible surface: 670.98	Positive charged surface: 473.165	Negative charged surface: 197.815	Volume: 388.625
Hydrophobic surface: 606.149	Hydrophilic surface: 64.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.