MMsINC Database Search


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MMsINC code: MMs03256207

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

Oc1c2nc(ccc2ccc1C(=O)CCCCC)CCCCCC

InChI:

InChI=1/C21H29NO2/c1-3-5-7-9-10-17-14-12-16-13-15-18(21(24)20(16)22-17)19(23)11-8-6-4-2/h12-15,24H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1815 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -6.24721	SlogP: 5.82617	Reactive groups: 0

Topological Properties
Globularity: 0.0195496	Sterimol/B1: 2.29243	Sterimol/B2: 2.55827	Sterimol/B3: 4.08406
Sterimol/B4: 9.10663	Sterimol/L: 21.8687

Surface and Volume Properties
Accessible surface: 676.223	Positive charged surface: 495.507	Negative charged surface: 175.302	Volume: 353.875
Hydrophobic surface: 553.847	Hydrophilic surface: 122.376

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

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.