MMsINC Database Search


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MMsINC code: MMs00705132

Type: Neutral
Formula: C₁₈H₂₉N₅O₄

SMILES:

O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCOCC)C

InChI:

InChI=1/C18H29N5O4/c1-6-26-8-7-23-14(11-22-9-12(2)27-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.674 kcal/mol

Physical Properties
Molecular Weight: 379.461 g/mol	logS: -1.80735	SlogP: 1.7034	Reactive groups: 0

Topological Properties
Globularity: 0.187666	Sterimol/B1: 2.33445	Sterimol/B2: 3.6508	Sterimol/B3: 5.52375
Sterimol/B4: 12.2519	Sterimol/L: 15.8179

Surface and Volume Properties
Accessible surface: 667.774	Positive charged surface: 534.932	Negative charged surface: 132.842	Volume: 365.75
Hydrophobic surface: 495.813	Hydrophilic surface: 171.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00705133
CHEMBRIDGE-ZINC02237093