MMsINC Database Search


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MMsINC code: MMs00321799

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(CCOC)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1C)C

InChI:

InChI=1/C19H23N5O3/c1-13-7-4-5-8-14(13)22-9-6-10-23-15-16(20-18(22)23)21(2)19(26)24(17(15)25)11-12-27-3/h4-5,7-8H,6,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6166 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.69506	SlogP: 2.65812	Reactive groups: 0

Topological Properties
Globularity: 0.123338	Sterimol/B1: 2.28238	Sterimol/B2: 4.16996	Sterimol/B3: 6.17771
Sterimol/B4: 6.57646	Sterimol/L: 16.5195

Surface and Volume Properties
Accessible surface: 619.915	Positive charged surface: 477.051	Negative charged surface: 142.864	Volume: 348.125
Hydrophobic surface: 541.26	Hydrophilic surface: 78.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.