MMsINC Database Search


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MMsINC code: MMs01652198

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(CC(=O)NC1CCCC(C)C1C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H29NO2/c1-12-9-14(3)19(15(4)10-12)22-11-18(21)20-17-8-6-7-13(2)16(17)5/h9-10,13,16-17H,6-8,11H2,1-5H3,(H,20,21)/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8538 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -4.59082	SlogP: 3.93156	Reactive groups: 0

Topological Properties
Globularity: 0.0736205	Sterimol/B1: 3.01259	Sterimol/B2: 4.59615	Sterimol/B3: 4.86535
Sterimol/B4: 5.15243	Sterimol/L: 17.0305

Surface and Volume Properties
Accessible surface: 591.591	Positive charged surface: 403.601	Negative charged surface: 187.99	Volume: 329.75
Hydrophobic surface: 524.672	Hydrophilic surface: 66.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.