MMsINC Database Search


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MMsINC code: MMs00507337

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)N(CC)CC)C

InChI:

InChI=1/C19H23N5O3/c1-5-23(6-2)18-20-16-15(17(26)22(4)19(27)21(16)3)24(18)12-14(25)13-10-8-7-9-11-13/h7-11H,5-6,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1923 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.97115	SlogP: 2.5204	Reactive groups: 0

Topological Properties
Globularity: 0.167174	Sterimol/B1: 2.16727	Sterimol/B2: 2.41117	Sterimol/B3: 6.11799
Sterimol/B4: 10.0368	Sterimol/L: 15.4025

Surface and Volume Properties
Accessible surface: 621.56	Positive charged surface: 439.906	Negative charged surface: 181.653	Volume: 354.25
Hydrophobic surface: 478.925	Hydrophilic surface: 142.635

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.