MMsINC Database Search


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MMsINC code: MMs02474114

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O1C23C(CC1C=C2)CN(C3)c1cc(OC)ccc1

InChI:

InChI=1/C15H17NO2/c1-17-13-4-2-3-12(8-13)16-9-11-7-14-5-6-15(11,10-16)18-14/h2-6,8,11,14H,7,9-10H2,1H3/t11-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.259 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.73575	SlogP: 2.2289	Reactive groups: 0

Topological Properties
Globularity: 0.117399	Sterimol/B1: 2.51849	Sterimol/B2: 3.94686	Sterimol/B3: 4.08777
Sterimol/B4: 5.32136	Sterimol/L: 13.785

Surface and Volume Properties
Accessible surface: 449.03	Positive charged surface: 324.3	Negative charged surface: 124.73	Volume: 239.625
Hydrophobic surface: 367.547	Hydrophilic surface: 81.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.