MMsINC Database Search


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MMsINC code: MMs00959080

Type: Neutral
Formula: C₂₃H₂₆N₆O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc2nn3c(N=C(C=C3C)C)c12)N1CCCCCC1

InChI:

InChI=1/C23H26N6O/c1-15-14-16(2)29-22(24-15)19-20(17-8-10-18(30-3)11-9-17)25-23(26-21(19)27-29)28-12-6-4-5-7-13-28/h8-11,14H,4-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.918 kcal/mol

Physical Properties
Molecular Weight: 402.502 g/mol	logS: -6.66143	SlogP: 4.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0341579	Sterimol/B1: 2.92664	Sterimol/B2: 3.63536	Sterimol/B3: 5.95598
Sterimol/B4: 8.19793	Sterimol/L: 16.6013

Surface and Volume Properties
Accessible surface: 667.959	Positive charged surface: 467.64	Negative charged surface: 191.436	Volume: 390.25
Hydrophobic surface: 586.983	Hydrophilic surface: 80.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.