MMsINC Database Search


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MMsINC code: MMs02305356

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1cc2c(cc1OC)ccnc2Cc1ccccc1

InChI:

InChI=1/C18H17NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.282 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.06123	SlogP: 3.84277	Reactive groups: 0

Topological Properties
Globularity: 0.13247	Sterimol/B1: 2.88188	Sterimol/B2: 4.81188	Sterimol/B3: 5.72674
Sterimol/B4: 6.11413	Sterimol/L: 14.3768

Surface and Volume Properties
Accessible surface: 516.259	Positive charged surface: 366.638	Negative charged surface: 138.98	Volume: 280.375
Hydrophobic surface: 491.382	Hydrophilic surface: 24.877

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.