MMsINC Database Search


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MMsINC code: MMs01835198

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2nc3n(c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C20H23N5O2/c1-13(2)12-25-18(26)16-17(22(4)20(25)27)21-19-23(9-6-10-24(16)19)15-8-5-7-14(3)11-15/h5,7-8,11H,1,6,9-10,12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4887 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -4.37905	SlogP: 3.58782	Reactive groups: 0

Topological Properties
Globularity: 0.0401348	Sterimol/B1: 2.27349	Sterimol/B2: 2.99374	Sterimol/B3: 3.53094
Sterimol/B4: 9.01283	Sterimol/L: 16.4175

Surface and Volume Properties
Accessible surface: 604.32	Positive charged surface: 419.985	Negative charged surface: 184.335	Volume: 350.5
Hydrophobic surface: 490.103	Hydrophilic surface: 114.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.