MMsINC Database Search


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MMsINC code: MMs00708314

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O(C(=O)C1CCN(CC1)c1ncnc2n(ncc12)-c1cc(ccc1)C)CC

InChI:

InChI=1/C20H23N5O2/c1-3-27-20(26)15-7-9-24(10-8-15)18-17-12-23-25(19(17)22-13-21-18)16-6-4-5-14(2)11-16/h4-6,11-13,15H,3,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.087 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -4.80966	SlogP: 2.90342	Reactive groups: 0

Topological Properties
Globularity: 0.0305757	Sterimol/B1: 2.42644	Sterimol/B2: 2.52465	Sterimol/B3: 4.38518
Sterimol/B4: 7.75528	Sterimol/L: 20.3735

Surface and Volume Properties
Accessible surface: 649.428	Positive charged surface: 469.017	Negative charged surface: 175.453	Volume: 353.625
Hydrophobic surface: 519.557	Hydrophilic surface: 129.871

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.