MMsINC Database Search


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MMsINC code: MMs00250649

Type: Neutral
Formula: C₂₃H₂₂N₆O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N6O2/c30-21(16-31-19-9-5-2-6-10-19)27-11-13-28(14-12-27)22-20-15-26-29(23(20)25-17-24-22)18-7-3-1-4-8-18/h1-10,15,17H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.593 kcal/mol

Physical Properties
Molecular Weight: 414.469 g/mol	logS: -5.35164	SlogP: 2.5431	Reactive groups: 0

Topological Properties
Globularity: 0.0252463	Sterimol/B1: 3.1364	Sterimol/B2: 3.46525	Sterimol/B3: 4.12171
Sterimol/B4: 7.20003	Sterimol/L: 21.9747

Surface and Volume Properties
Accessible surface: 701.334	Positive charged surface: 457.195	Negative charged surface: 239.23	Volume: 390.75
Hydrophobic surface: 586.413	Hydrophilic surface: 114.921

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.