MMsINC Database Search


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MMsINC code: MMs03432212

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

Oc1ccc(cc1C)C(O)CNCCn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23N5O4/c1-11-8-12(4-5-13(11)24)14(25)9-19-6-7-23-10-20-16-15(23)17(26)22(3)18(27)21(16)2/h4-5,8,10,14,19,24-25H,6-7,9H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6614 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -1.81915	SlogP: 1.22402	Reactive groups: 0

Topological Properties
Globularity: 0.0620448	Sterimol/B1: 2.68024	Sterimol/B2: 3.78551	Sterimol/B3: 4.09117
Sterimol/B4: 7.66944	Sterimol/L: 18.5974

Surface and Volume Properties
Accessible surface: 648.254	Positive charged surface: 483.774	Negative charged surface: 164.481	Volume: 348.125
Hydrophobic surface: 459.49	Hydrophilic surface: 188.764

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.