MMsINC Database Search


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MMsINC code: MMs00250647

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)c1ccccc1C

InChI:

InChI=1/C23H22N6O/c1-17-7-5-6-10-19(17)23(30)28-13-11-27(12-14-28)21-20-15-26-29(22(20)25-16-24-21)18-8-3-2-4-9-18/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.406 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -5.74874	SlogP: 3.08632	Reactive groups: 0

Topological Properties
Globularity: 0.063096	Sterimol/B1: 2.14269	Sterimol/B2: 4.40868	Sterimol/B3: 5.80903
Sterimol/B4: 5.83658	Sterimol/L: 18.5424

Surface and Volume Properties
Accessible surface: 659.021	Positive charged surface: 436.89	Negative charged surface: 217.401	Volume: 383.125
Hydrophobic surface: 561.085	Hydrophilic surface: 97.936

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.