MMsINC Database Search


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MMsINC code: MMs01134711

Type: Neutral
Formula: C₂₅H₂₉N₅O

SMILES:

O=C(Nc1cccc(C)c1C)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H29N5O/c1-5-29(4)24-20-16-30(25(31)27-21-13-9-10-17(2)18(21)3)15-14-22(20)26-23(28-24)19-11-7-6-8-12-19/h6-13H,5,14-16H2,1-4H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.767 kcal/mol

Physical Properties
Molecular Weight: 415.541 g/mol	logS: -6.21568	SlogP: 5.07311	Reactive groups: 0

Topological Properties
Globularity: 0.110234	Sterimol/B1: 2.07853	Sterimol/B2: 2.19149	Sterimol/B3: 6.31213
Sterimol/B4: 9.20628	Sterimol/L: 19.3111

Surface and Volume Properties
Accessible surface: 716.837	Positive charged surface: 479.018	Negative charged surface: 232.373	Volume: 419.5
Hydrophobic surface: 643.523	Hydrophilic surface: 73.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.