MMsINC Database Search


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MMsINC code: MMs03048388

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C)c1cc(ccc1OC)C1Nc2c(C1)cc(cc2)C(C)C

InChI:

InChI=1/C19H23NO2/c1-12(2)13-5-7-16-15(9-13)10-17(20-16)14-6-8-18(21-3)19(11-14)22-4/h5-9,11-12,17,20H,10H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.082 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.73823	SlogP: 4.63197	Reactive groups: 0

Topological Properties
Globularity: 0.0674976	Sterimol/B1: 3.20475	Sterimol/B2: 3.70468	Sterimol/B3: 4.57656
Sterimol/B4: 5.83582	Sterimol/L: 16.5587

Surface and Volume Properties
Accessible surface: 580.981	Positive charged surface: 440.648	Negative charged surface: 140.333	Volume: 309
Hydrophobic surface: 498.422	Hydrophilic surface: 82.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.