MMsINC Database Search


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MMsINC code: MMs03233260

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Cc1c2[nH]c(nc2ccc1)NCCCO

InChI:

InChI=1/C19H21N3O3/c1-25-15-8-6-13(7-9-15)17(24)12-14-4-2-5-16-18(14)22-19(21-16)20-10-3-11-23/h2,4-9,23H,3,10-12H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3498 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.38667	SlogP: 2.79117	Reactive groups: 0

Topological Properties
Globularity: 0.0652459	Sterimol/B1: 2.35568	Sterimol/B2: 4.43961	Sterimol/B3: 4.90857
Sterimol/B4: 10.037	Sterimol/L: 15.9745

Surface and Volume Properties
Accessible surface: 630.407	Positive charged surface: 438.806	Negative charged surface: 191.6	Volume: 330.125
Hydrophobic surface: 472.175	Hydrophilic surface: 158.232

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.