MMsINC Database Search


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MMsINC code: MMs01249825

Type: Tautomer
Formula: C₂₄H₂₉N₇O₃

SMILES:

O1CCN(CC1)CCN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCN1CCOCC1

InChI:

InChI=1/C24H29N7O3/c32-24-20-21-23(27-19-4-2-1-3-18(19)26-21)31(8-6-29-11-15-34-16-12-29)22(20)25-17-30(24)7-5-28-9-13-33-14-10-28/h1-4,17H,5-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.007 kcal/mol

Physical Properties
Molecular Weight: 463.542 g/mol	logS: -3.83327	SlogP: 1.6309	Reactive groups: 0

Topological Properties
Globularity: 0.0374609	Sterimol/B1: 2.55131	Sterimol/B2: 3.18444	Sterimol/B3: 3.63382
Sterimol/B4: 13.1779	Sterimol/L: 18.9445

Surface and Volume Properties
Accessible surface: 761.869	Positive charged surface: 603.287	Negative charged surface: 158.582	Volume: 436.75
Hydrophobic surface: 638.047	Hydrophilic surface: 123.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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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Parent related molecule:

MMs01249824
ENAMINE-ZINC02316259