MMsINC Database Search


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MMsINC code: MMs01004388

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(OC)cc1

InChI:

InChI=1/C23H23N5O2/c1-29-20-8-4-18(5-9-20)25-23-22(26-21-16-24-10-11-28(21)23)17-2-6-19(7-3-17)27-12-14-30-15-13-27/h2-11,16,25H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.733 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -4.6	SlogP: 3.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0744991	Sterimol/B1: 2.19187	Sterimol/B2: 2.45553	Sterimol/B3: 5.98052
Sterimol/B4: 10.7983	Sterimol/L: 16.3746

Surface and Volume Properties
Accessible surface: 672.249	Positive charged surface: 506.347	Negative charged surface: 165.902	Volume: 385.75
Hydrophobic surface: 562.613	Hydrophilic surface: 109.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.