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IFLAB-ZINC00702964

 MMsINC code: MMs01980017
Type: Neutral
Formula: C29H29N3O4
SMILES:   o1c2c(cc1C(=O)C=1C(N(CCCn3ccnc3)C(=O)C=1O)c1ccc(cc1)C(C)(C)C
)cccc2
InChI:   InChI=1/C29H29N3O4/c1-29(2,3)21-11-9-19(10-12-21)25-24(26(33)23-17-20-7-4-5-8-22(20)36-23)27(34)28(35)32(25)15-6-14-31-16-13-30-18-31/h4-5,7-13,16-18,25,34H,6,14-15H2,1-3H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -7.97477  SlogP: 5.9573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12767  Sterimol/B1: 2.38311  Sterimol/B2: 4.66746  Sterimol/B3: 4.70642
  Sterimol/B4: 10.6271  Sterimol/L: 19.3195 
 
 Surface and Volume Properties
  Accessible surface: 761.255  Positive charged surface: 481.09  Negative charged surface: 274.505  Volume: 468.375
  Hydrophobic surface: 561.332  Hydrophilic surface: 199.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01980018
IFLAB-ZINC00702964


MMs01980020
IFLAB-ZINC00702964


MMs01980019
IFLAB-ZINC00702964