MMsINC Database Search


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MMsINC code: MMs02229933

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C(=O)N(C)C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-13(17(19)18(2)3)20-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3687 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.25543	SlogP: 3.2091	Reactive groups: 0

Topological Properties
Globularity: 0.114028	Sterimol/B1: 2.19802	Sterimol/B2: 4.98847	Sterimol/B3: 5.22454
Sterimol/B4: 6.12193	Sterimol/L: 13.0311

Surface and Volume Properties
Accessible surface: 517.093	Positive charged surface: 341.265	Negative charged surface: 171.509	Volume: 280.125
Hydrophobic surface: 472.499	Hydrophilic surface: 44.594

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.