NCID-ZINC04887406

MMsINC code: MMs02412763

• Type: Neutral
• Formula: C₂₇H₃₆N₈O₂
• SMILES: O=C(Nc1ccc(cc1)C=1NCCN=1)NCCCCCCCNC(=O)Nc1ccc(cc1)C=1NCCN=1
• InChI: InChI=1/C27H36N8O2/c36-26(34-22-10-6-20(7-11-22)24-28-16-17-29-24)32-14-4-2-1-3-5-15-33-27(37)35-23-12-8-21(9-13-23)25-30-18-19-31-25/h6-13H,1-5,14-19H2,(H,28,29)(H,30,31)(H2,32,34,36)(H2,33,35,37)

Potential Energy
Epot(MMFF94)=76.4074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.639 g/mol
• logS: -5.36762
• SlogP: 3.2799
• Reactive groups: 0

Topological Properties

• Globularity: 0.00524141
• Sterimol/B1: 2.33607
• Sterimol/B2: 3.79647
• Sterimol/B3: 3.86175
• Sterimol/B4: 5.23916
• Sterimol/L: 33.7656

Surface and Volume Properties

• Accessible surface: 928.959
• Positive charged surface: 717.227
• Negative charged surface: 211.732
• Volume: 499.375
• Hydrophobic surface: 687.018
• Hydrophilic surface: 241.941

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0