MMsINC Database Search


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MMsINC code: MMs00075789

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C19H20N2O2/c1-2-7-15-8-3-6-11-19(15)23-13-16(22)12-21-14-20-17-9-4-5-10-18(17)21/h2-6,8-11,14,16,22H,1,7,12-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4562 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.49893	SlogP: 3.47107	Reactive groups: 0

Topological Properties
Globularity: 0.0919398	Sterimol/B1: 2.097	Sterimol/B2: 4.30574	Sterimol/B3: 4.78858
Sterimol/B4: 8.47944	Sterimol/L: 16.4631

Surface and Volume Properties
Accessible surface: 584.341	Positive charged surface: 367.206	Negative charged surface: 217.135	Volume: 315.125
Hydrophobic surface: 479.343	Hydrophilic surface: 104.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.