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PUBCHEM-ZINC00598289

 MMsINC code: MMs02711363
Type: Neutral
Formula: C24H25N5O5
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCOC(=O)Cc1n(C)c(cc1)C(=O)c1ccc(cc1
)C)C
InChI:   InChI=1/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.494 g/mol  logS: -4.11567  SlogP: 2.81429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659375  Sterimol/B1: 2.84157  Sterimol/B2: 4.45958  Sterimol/B3: 5.59293
  Sterimol/B4: 6.95989  Sterimol/L: 22.5769 
 
 Surface and Volume Properties
  Accessible surface: 769.368  Positive charged surface: 549.675  Negative charged surface: 219.693  Volume: 429.625
  Hydrophobic surface: 612.567  Hydrophilic surface: 156.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.