MMsINC Database Search


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MMsINC code: MMs02006849

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

Oc1nc2c(cc1CCNC(=O)CCCC)c(ccc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7032 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.00429	SlogP: 3.40611	Reactive groups: 0

Topological Properties
Globularity: 0.0401631	Sterimol/B1: 2.2978	Sterimol/B2: 4.53369	Sterimol/B3: 4.92313
Sterimol/B4: 5.19355	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 600.47	Positive charged surface: 411.602	Negative charged surface: 183.299	Volume: 313
Hydrophobic surface: 464.188	Hydrophilic surface: 136.282

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