PUBCHEM-ZINC05115593

MMsINC code: MMs03203469

• Type: Neutral
• Formula: C₁₈H₂₅N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCCC1C(OC)=O
• InChI: InChI=1/C18H25N5O5/c1-28-18(27)14-4-2-3-7-23(14)17(26)13(8-11-9-19-10-20-11)22-16(25)12-5-6-15(24)21-12/h9-10,12-14H,2-8H2,1H3,(H,19,20)(H,21,24)(H,22,25)/t12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=130.679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.428 g/mol
• logS: -1.98362
• SlogP: -0.73033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696132
• Sterimol/B1: 2.36313
• Sterimol/B2: 3.19802
• Sterimol/B3: 3.99711
• Sterimol/B4: 10.8462
• Sterimol/L: 15.8568

Surface and Volume Properties

• Accessible surface: 622.487
• Positive charged surface: 483.422
• Negative charged surface: 139.065
• Volume: 355.375
• Hydrophobic surface: 455.05
• Hydrophilic surface: 167.437

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1