MMsINC Database Search


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MMsINC code: MMs01857807

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)CCC)CCC)C

InChI:

InChI=1/C18H24N2O2/c1-4-6-17(21)20(9-5-2)12-15-11-14-8-7-13(3)10-16(14)19-18(15)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0469 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.01861	SlogP: 3.36922	Reactive groups: 0

Topological Properties
Globularity: 0.0870439	Sterimol/B1: 2.46397	Sterimol/B2: 2.4843	Sterimol/B3: 5.45787
Sterimol/B4: 8.22828	Sterimol/L: 16.1124

Surface and Volume Properties
Accessible surface: 572.834	Positive charged surface: 397.737	Negative charged surface: 175.097	Volume: 314
Hydrophobic surface: 449.116	Hydrophilic surface: 123.718

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.