MMsINC Database Search


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MMsINC code: MMs00250658

Type: Neutral
Formula: C₂₃H₂₂N₆O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C23H22N6O2/c1-31-19-9-5-6-17(14-19)23(30)28-12-10-27(11-13-28)21-20-15-26-29(22(20)25-16-24-21)18-7-3-2-4-8-18/h2-9,14-16H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.999 kcal/mol

Physical Properties
Molecular Weight: 414.469 g/mol	logS: -5.3252	SlogP: 2.7865	Reactive groups: 0

Topological Properties
Globularity: 0.0513029	Sterimol/B1: 2.32652	Sterimol/B2: 3.41158	Sterimol/B3: 4.5784
Sterimol/B4: 9.0755	Sterimol/L: 19.2508

Surface and Volume Properties
Accessible surface: 684.875	Positive charged surface: 475.351	Negative charged surface: 204.59	Volume: 390.25
Hydrophobic surface: 564.913	Hydrophilic surface: 119.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.