MMsINC Database Search


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MMsINC code: MMs00070789

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H20N2O2/c1-3-12-20-16-7-5-4-6-15(16)19-18(20)17(21)13-8-10-14(22-2)11-9-13/h4-11,17,21H,3,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3715 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.64869	SlogP: 3.8985	Reactive groups: 0

Topological Properties
Globularity: 0.148048	Sterimol/B1: 1.969	Sterimol/B2: 2.91324	Sterimol/B3: 5.42553
Sterimol/B4: 9.39815	Sterimol/L: 14.9512

Surface and Volume Properties
Accessible surface: 541.227	Positive charged surface: 349.558	Negative charged surface: 191.669	Volume: 298.625
Hydrophobic surface: 452.516	Hydrophilic surface: 88.711

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.