MMsINC Database Search


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MMsINC code: MMs02142464

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1[nH]c2c(c1)c(cc(c2)C)C)CC

InChI:

InChI=1/C19H24N2O3/c1-4-24-19(23)14-5-7-21(8-6-14)18(22)17-11-15-13(3)9-12(2)10-16(15)20-17/h9-11,14,20H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.728 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.85992	SlogP: 3.20004	Reactive groups: 0

Topological Properties
Globularity: 0.0666037	Sterimol/B1: 2.43527	Sterimol/B2: 3.26449	Sterimol/B3: 4.40615
Sterimol/B4: 8.07947	Sterimol/L: 16.761

Surface and Volume Properties
Accessible surface: 614.684	Positive charged surface: 413.292	Negative charged surface: 195.92	Volume: 327.25
Hydrophobic surface: 509.633	Hydrophilic surface: 105.051

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.