MMsINC Database Search


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MMsINC code: MMs00845350

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)CC(CC)C

InChI:

InChI=1/C20H25NO2/c1-4-6-16-7-12-19(21-13-16)17-8-10-18(11-9-17)20(22)23-14-15(3)5-2/h7-13,15H,4-6,14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8677 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.34053	SlogP: 4.90397	Reactive groups: 0

Topological Properties
Globularity: 0.0169183	Sterimol/B1: 2.81859	Sterimol/B2: 2.91326	Sterimol/B3: 3.52933
Sterimol/B4: 5.59352	Sterimol/L: 21.8347

Surface and Volume Properties
Accessible surface: 628.27	Positive charged surface: 414.672	Negative charged surface: 208.42	Volume: 336.875
Hydrophobic surface: 514.858	Hydrophilic surface: 113.412

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.