MMsINC Database Search


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MMsINC code: MMs02825913

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CCCCCc1ccccc1)c1ccc(NC)cc1OC

InChI:

InChI=1/C19H25NO2/c1-20-17-12-13-18(19(15-17)21-2)22-14-8-4-7-11-16-9-5-3-6-10-16/h3,5-6,9-10,12-13,15,20H,4,7-8,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5886 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.34368	SlogP: 4.52867	Reactive groups: 0

Topological Properties
Globularity: 0.0272766	Sterimol/B1: 1.969	Sterimol/B2: 3.6161	Sterimol/B3: 3.61935
Sterimol/B4: 8.35193	Sterimol/L: 20.4365

Surface and Volume Properties
Accessible surface: 629.894	Positive charged surface: 470.051	Negative charged surface: 159.843	Volume: 321.125
Hydrophobic surface: 592.245	Hydrophilic surface: 37.649

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.