MMsINC Database Search


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MMsINC code: MMs00108692

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)-c1ccccc1)CC

InChI:

InChI=1/C21H23NO3/c1-2-25-21(24)19-9-6-14-22(15-19)20(23)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.499 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.89564	SlogP: 3.7689	Reactive groups: 0

Topological Properties
Globularity: 0.072409	Sterimol/B1: 2.56519	Sterimol/B2: 2.56968	Sterimol/B3: 3.9023
Sterimol/B4: 9.97769	Sterimol/L: 16.2736

Surface and Volume Properties
Accessible surface: 613.699	Positive charged surface: 380.307	Negative charged surface: 222.796	Volume: 340
Hydrophobic surface: 524.108	Hydrophilic surface: 89.591

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.