MMsINC Database Search


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MMsINC code: MMs00774319

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H25NO2/c1-22-17-4-2-13(3-5-17)9-18(21)20-19-10-14-6-15(11-19)8-16(7-14)12-19/h2-5,14-16H,6-12H2,1H3,(H,20,21)/t14-,15+,16-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9184 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.46934	SlogP: 3.32267	Reactive groups: 0

Topological Properties
Globularity: 0.0985993	Sterimol/B1: 2.56483	Sterimol/B2: 3.64966	Sterimol/B3: 4.14505
Sterimol/B4: 5.85662	Sterimol/L: 16.2427

Surface and Volume Properties
Accessible surface: 546.054	Positive charged surface: 428.071	Negative charged surface: 117.983	Volume: 304.5
Hydrophobic surface: 511.426	Hydrophilic surface: 34.628

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.