MMsINC Database Search


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MMsINC code: MMs01198666

Type: Neutral
Formula: C₂₅H₃₆N₄O₂

SMILES:

O(C)c1cc(ccc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)CCCCCC)C)C

InChI:

InChI=1/C25H36N4O2/c1-5-6-7-8-12-24(30)28-13-15-29(16-14-28)25-23(19(2)26-20(3)27-25)18-21-10-9-11-22(17-21)31-4/h9-11,17H,5-8,12-16,18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.338 kcal/mol

Physical Properties
Molecular Weight: 424.589 g/mol	logS: -5.17083	SlogP: 4.31181	Reactive groups: 0

Topological Properties
Globularity: 0.0744108	Sterimol/B1: 4.40737	Sterimol/B2: 5.21001	Sterimol/B3: 6.64391
Sterimol/B4: 6.85618	Sterimol/L: 20.203

Surface and Volume Properties
Accessible surface: 757.174	Positive charged surface: 583.984	Negative charged surface: 173.19	Volume: 443.25
Hydrophobic surface: 668.259	Hydrophilic surface: 88.915

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.