MMsINC Database Search


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MMsINC code: MMs00757484

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O=C1N(CC(C1)c1ccccc1)C(=O)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C21H25NO2/c23-19-9-18(17-4-2-1-3-5-17)13-22(19)20(24)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,14-16,18H,6-13H2/t14-,15+,16-,18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.894 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.17699	SlogP: 3.7455	Reactive groups: 0

Topological Properties
Globularity: 0.142094	Sterimol/B1: 2.49665	Sterimol/B2: 3.47676	Sterimol/B3: 4.45769
Sterimol/B4: 7.6174	Sterimol/L: 14.2639

Surface and Volume Properties
Accessible surface: 544.739	Positive charged surface: 363.074	Negative charged surface: 181.665	Volume: 319
Hydrophobic surface: 478.45	Hydrophilic surface: 66.289

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.