MMsINC Database Search


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MMsINC code: MMs01138098

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)c1n(ccc1C#N)-c1ccc(cc1)CC

InChI:

InChI=1/C25H26N4O2/c1-3-19-8-10-21(11-9-19)29-13-12-20(18-26)24(29)25(30)28-16-14-27(15-17-28)22-6-4-5-7-23(22)31-2/h4-13H,3,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.799 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -5.00007	SlogP: 3.88235	Reactive groups: 0

Topological Properties
Globularity: 0.136136	Sterimol/B1: 2.55557	Sterimol/B2: 3.84999	Sterimol/B3: 4.411
Sterimol/B4: 12.8054	Sterimol/L: 14.3693

Surface and Volume Properties
Accessible surface: 684.295	Positive charged surface: 457.327	Negative charged surface: 226.967	Volume: 414.625
Hydrophobic surface: 539.423	Hydrophilic surface: 144.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.