MMsINC Database Search


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MMsINC code: MMs00115812

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C19H21N3O3/c1-3-25-16-6-4-15(5-7-16)22-12-14(11-18(22)23)19(24)21-17-10-13(2)8-9-20-17/h4-10,14H,3,11-12H2,1-2H3,(H,20,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8749 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.16928	SlogP: 2.78032	Reactive groups: 0

Topological Properties
Globularity: 0.0170418	Sterimol/B1: 2.79256	Sterimol/B2: 3.44445	Sterimol/B3: 3.96008
Sterimol/B4: 4.68859	Sterimol/L: 21.7168

Surface and Volume Properties
Accessible surface: 626.573	Positive charged surface: 425.173	Negative charged surface: 201.4	Volume: 327.5
Hydrophobic surface: 506.507	Hydrophilic surface: 120.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.