MMsINC Database Search


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

MMsINC code: MMs03463345

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H27N5O/c1-16(2)24-19-9-5-10-23-21(19)26-11-6-12-27(14-13-26)22(28)20-15-17-7-3-4-8-18(17)25-20/h3-5,7-10,15-16,24-25H,6,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.817 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.4442	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.13823	Sterimol/B1: 1.98797	Sterimol/B2: 4.84038	Sterimol/B3: 6.15906
Sterimol/B4: 7.82594	Sterimol/L: 17.2448

Surface and Volume Properties
Accessible surface: 651.767	Positive charged surface: 436.131	Negative charged surface: 209.645	Volume: 378.125
Hydrophobic surface: 561.151	Hydrophilic surface: 90.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.