MMsINC Database Search


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MMsINC code: MMs00285695

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(NCCCC)=C(C=O)C1=O

InChI:

InChI=1/C18H24N2O3/c1-4-7-10-19-17-14-9-8-13(20(5-2)6-3)11-16(14)23-18(22)15(17)12-21/h8-9,11-12,19H,4-7,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7876 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -4.27166	SlogP: 2.7515	Reactive groups: 1

Topological Properties
Globularity: 0.0844327	Sterimol/B1: 2.2512	Sterimol/B2: 3.48959	Sterimol/B3: 4.41999
Sterimol/B4: 9.17555	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 590.041	Positive charged surface: 413.008	Negative charged surface: 177.033	Volume: 322
Hydrophobic surface: 375.891	Hydrophilic surface: 214.15

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.