MMsINC Database Search


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MMsINC code: MMs01025023

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1cccc1CCNCc1c2c(n(C)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C18H20N2O3/c1-12-5-6-14-15(11-19-8-7-13-4-3-9-23-13)17(18(21)22)20(2)16(14)10-12/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7405 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.48647	SlogP: 3.73579	Reactive groups: 0

Topological Properties
Globularity: 0.0325924	Sterimol/B1: 2.4733	Sterimol/B2: 2.83021	Sterimol/B3: 3.4896
Sterimol/B4: 9.18551	Sterimol/L: 16.9776

Surface and Volume Properties
Accessible surface: 590.294	Positive charged surface: 377.008	Negative charged surface: 209.361	Volume: 308.25
Hydrophobic surface: 477.194	Hydrophilic surface: 113.1

Pharmacophoric Properties
Hydrogen bond donors: 3	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.