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NCID-ZINC05706434

 MMsINC code: MMs02487108
Type: Neutral
Formula: C22H40N10O5
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N)CCC
NC(N)=N
InChI:   InChI=1/C22H40N10O5/c23-13(5-1-9-28-21(24)25)18(34)32-12-4-8-16(32)19(35)31-11-3-7-15(31)17(33)30-14(20(36)37)6-2-10-29-22(26)27/h13-16H,1-12,23H2,(H,30,33)(H,36,37)(H4,24,25,28)(H4,26,27,29)/t13-,14+,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.627 g/mol  logS: -2.13639  SlogP: -2.60836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530767  Sterimol/B1: 2.76688  Sterimol/B2: 4.24278  Sterimol/B3: 5.2546
  Sterimol/B4: 10.3064  Sterimol/L: 23.5245 
 
 Surface and Volume Properties
  Accessible surface: 878.961  Positive charged surface: 687.998  Negative charged surface: 190.963  Volume: 493
  Hydrophobic surface: 413.605  Hydrophilic surface: 465.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02487109
NCID-ZINC05706434