MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02613903

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ccncc2)CC1)c1cccnc1

InChI:

InChI=1/C23H24N6O/c30-23(18-5-4-9-25-15-18)29-14-8-20-19(16-29)22(28-12-2-1-3-13-28)27-21(26-20)17-6-10-24-11-7-17/h4-7,9-11,15H,1-3,8,12-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.122 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -3.59477	SlogP: 3.38877	Reactive groups: 0

Topological Properties
Globularity: 0.129334	Sterimol/B1: 3.62983	Sterimol/B2: 4.51536	Sterimol/B3: 6.17597
Sterimol/B4: 6.32225	Sterimol/L: 16.0819

Surface and Volume Properties
Accessible surface: 644.72	Positive charged surface: 493.635	Negative charged surface: 145.875	Volume: 387.75
Hydrophobic surface: 553.431	Hydrophilic surface: 91.289

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.