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IBS-ZINC02334825

 MMsINC code: MMs01835585
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O1CC[NH+](CC1)CCCn1c2nc3c(nc2c(C(OC(C)C)=O)c1N)cccc3
InChI:   InChI=1/C21H27N5O3/c1-14(2)29-21(27)17-18-20(24-16-7-4-3-6-15(16)23-18)26(19(17)22)9-5-8-25-10-12-28-13-11-25/h3-4,6-7,14H,5,8-13,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.98145  SlogP: 1.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752666  Sterimol/B1: 2.23597  Sterimol/B2: 3.02472  Sterimol/B3: 4.69542
  Sterimol/B4: 13.1655  Sterimol/L: 16.1786 
 
 Surface and Volume Properties
  Accessible surface: 696.364  Positive charged surface: 512.855  Negative charged surface: 183.509  Volume: 392.125
  Hydrophobic surface: 523.513  Hydrophilic surface: 172.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs01835584
IBS-ZINC02334825