MMsINC Database Search


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MMsINC code: MMs02411657

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C(=O)C1=C(C)C(=NC1=C)Cc1[nH]c(C)c(CC)c1C)CC

InChI:

InChI=1/C18H24N2O2/c1-7-14-10(3)15(19-12(14)5)9-16-11(4)17(13(6)20-16)18(21)22-8-2/h19H,6-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7456 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.57008	SlogP: 3.58428	Reactive groups: 1

Topological Properties
Globularity: 0.0934218	Sterimol/B1: 2.89601	Sterimol/B2: 3.95653	Sterimol/B3: 5.38789
Sterimol/B4: 5.8332	Sterimol/L: 17.5558

Surface and Volume Properties
Accessible surface: 591.152	Positive charged surface: 408.611	Negative charged surface: 182.54	Volume: 318.5
Hydrophobic surface: 443.22	Hydrophilic surface: 147.932

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.