MMsINC Database Search


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MMsINC code: MMs03829002

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1nc(ccc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C20H23N3O3/c1-12-9-10-14(20(24)25)17-13(6-3-4-11-21)19(23-18(12)17)15-7-5-8-16(22-15)26-2/h5,7-10,23H,3-4,6,11,21H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5283 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.40206	SlogP: 3.52649	Reactive groups: 0

Topological Properties
Globularity: 0.142341	Sterimol/B1: 3.20054	Sterimol/B2: 4.86478	Sterimol/B3: 5.31865
Sterimol/B4: 7.20205	Sterimol/L: 13.9784

Surface and Volume Properties
Accessible surface: 602.006	Positive charged surface: 409.079	Negative charged surface: 187.978	Volume: 344.125
Hydrophobic surface: 428.674	Hydrophilic surface: 173.332

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.