MMsINC Database Search


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MMsINC code: MMs01175837

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C25H26N4O2/c30-23(18-31-20-11-5-2-6-12-20)29-16-13-22-21(17-29)25(28-14-7-8-15-28)27-24(26-22)19-9-3-1-4-10-19/h1-6,9-12H,7-8,13-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.445 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -5.9861	SlogP: 3.97387	Reactive groups: 0

Topological Properties
Globularity: 0.0440673	Sterimol/B1: 2.53295	Sterimol/B2: 3.12335	Sterimol/B3: 4.85062
Sterimol/B4: 10.0508	Sterimol/L: 20.0208

Surface and Volume Properties
Accessible surface: 721.558	Positive charged surface: 470.622	Negative charged surface: 245.093	Volume: 409.125
Hydrophobic surface: 645.058	Hydrophilic surface: 76.5

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.