MMsINC Database Search


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MMsINC code: MMs01666081

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(CCCNC(C(=O)Nc1ccc(cc1)C)C)C=C

InChI:

InChI=1/C15H22N2O2/c1-4-19-11-5-10-16-13(3)15(18)17-14-8-6-12(2)7-9-14/h4,6-9,13,16H,1,5,10-11H2,2-3H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0048 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.64065	SlogP: 2.46182	Reactive groups: 1

Topological Properties
Globularity: 0.0330265	Sterimol/B1: 2.43125	Sterimol/B2: 3.05498	Sterimol/B3: 3.78389
Sterimol/B4: 6.03846	Sterimol/L: 20.1882

Surface and Volume Properties
Accessible surface: 581.808	Positive charged surface: 374.245	Negative charged surface: 207.563	Volume: 281
Hydrophobic surface: 464.96	Hydrophilic surface: 116.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01666082
ENAMINE-ZINC06509667