MMsINC Database Search


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MMsINC code: MMs00505773

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C1(CCCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H25NO2/c1-24-19-11-9-18(10-12-19)21(14-5-6-15-21)20(23)22-16-13-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5566 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.80417	SlogP: 3.86587	Reactive groups: 0

Topological Properties
Globularity: 0.0620758	Sterimol/B1: 2.35918	Sterimol/B2: 3.13854	Sterimol/B3: 3.75755
Sterimol/B4: 10.5733	Sterimol/L: 16.2226

Surface and Volume Properties
Accessible surface: 610.172	Positive charged surface: 408.854	Negative charged surface: 201.319	Volume: 338.75
Hydrophobic surface: 574.204	Hydrophilic surface: 35.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.