MMsINC Database Search


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MMsINC code: MMs03398270

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(CCOc1ncccn1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C18H24N2O2/c1-3-15(4-2)14-16-6-8-17(9-7-16)21-12-13-22-18-19-10-5-11-20-18/h5-11,15H,3-4,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8177 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -5.8346	SlogP: 3.91307	Reactive groups: 0

Topological Properties
Globularity: 0.0309473	Sterimol/B1: 2.48528	Sterimol/B2: 2.53268	Sterimol/B3: 4.2976
Sterimol/B4: 6.26172	Sterimol/L: 19.8743

Surface and Volume Properties
Accessible surface: 608.544	Positive charged surface: 442.922	Negative charged surface: 165.622	Volume: 314.25
Hydrophobic surface: 516.054	Hydrophilic surface: 92.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.