MMsINC Database Search


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MMsINC code: MMs02863910

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

o1ccnc1-c1cc(C)c(OCCCCCc2onc(c2)C)cc1

InChI:

InChI=1/C19H22N2O3/c1-14-12-16(19-20-9-11-23-19)7-8-18(14)22-10-5-3-4-6-17-13-15(2)21-24-17/h7-9,11-13H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2343 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.64326	SlogP: 4.73821	Reactive groups: 0

Topological Properties
Globularity: 0.0154929	Sterimol/B1: 2.05356	Sterimol/B2: 3.15635	Sterimol/B3: 3.28485
Sterimol/B4: 7.01134	Sterimol/L: 22.6741

Surface and Volume Properties
Accessible surface: 647.539	Positive charged surface: 427.028	Negative charged surface: 220.511	Volume: 326.875
Hydrophobic surface: 591.015	Hydrophilic surface: 56.524

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.