MMsINC Database Search


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MMsINC code: MMs00122203

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-2-11-22-15-6-4-3-5-14(15)17(23)16(19(22)25)18(24)21-13-9-7-12(20)8-10-13/h3-10,23H,2,11,20H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8536 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.03916	SlogP: 2.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0168409	Sterimol/B1: 2.26944	Sterimol/B2: 2.42763	Sterimol/B3: 3.07356
Sterimol/B4: 9.12419	Sterimol/L: 16.9519

Surface and Volume Properties
Accessible surface: 575.412	Positive charged surface: 359.46	Negative charged surface: 215.952	Volume: 317.625
Hydrophobic surface: 403.675	Hydrophilic surface: 171.737

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.