MICROSOURCE-ZINC03873188

MMsINC code: MMs02188209

• Type: Neutral
• Formula: C₂₁H₃₅N₅O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(O)=O
• InChI: InChI=1/C21H35N5O5/c22-11-3-1-5-16(24)19(28)26-18(13-14-7-9-15(27)10-8-14)20(29)25-17(21(30)31)6-2-4-12-23/h7-10,16-18,27H,1-6,11-13,22-24H2,(H,25,29)(H,26,28)(H,30,31)/t16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=85.7201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.541 g/mol
• logS: -1.68364
• SlogP: -0.42583
• Reactive groups: 0

Topological Properties

• Globularity: 0.149389
• Sterimol/B1: 4.29432
• Sterimol/B2: 4.56813
• Sterimol/B3: 7.08689
• Sterimol/B4: 10.7335
• Sterimol/L: 18.268

Surface and Volume Properties

• Accessible surface: 771.598
• Positive charged surface: 576.371
• Negative charged surface: 195.227
• Volume: 427.5
• Hydrophobic surface: 420.252
• Hydrophilic surface: 351.346

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0