MMsINC Database Search


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MMsINC code: MMs00131972

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2n(c1NCC(OCC)=O)C(=CC=C2)C

InChI:

InChI=1/C19H21N3O3/c1-4-25-17(23)12-20-19-18(14-8-10-15(24-3)11-9-14)21-16-7-5-6-13(2)22(16)19/h5-11,20H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.107 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.21054	SlogP: 3.4213	Reactive groups: 1

Topological Properties
Globularity: 0.0852648	Sterimol/B1: 2.32012	Sterimol/B2: 2.39266	Sterimol/B3: 4.54494
Sterimol/B4: 9.90355	Sterimol/L: 15.6055

Surface and Volume Properties
Accessible surface: 615.186	Positive charged surface: 411.344	Negative charged surface: 203.842	Volume: 329.625
Hydrophobic surface: 523.61	Hydrophilic surface: 91.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.