MMsINC Database Search


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MMsINC code: MMs02863911

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1ccnc1-c1ccc(OCCCCCc2onc(c2)C)cc1

InChI:

InChI=1/C18H20N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-10,12-13H,2-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3896 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.48279	SlogP: 4.42979	Reactive groups: 0

Topological Properties
Globularity: 0.0146769	Sterimol/B1: 2.50788	Sterimol/B2: 3.75499	Sterimol/B3: 3.93027
Sterimol/B4: 4.15128	Sterimol/L: 22.659

Surface and Volume Properties
Accessible surface: 619.014	Positive charged surface: 397.86	Negative charged surface: 221.155	Volume: 309.5
Hydrophobic surface: 555.667	Hydrophilic surface: 63.347

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.