COMGENEX-ZINC04373755

MMsINC code: MMs01133433

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₃
• SMILES: O1CCCC1CN(C(=O)c1ncc(nc1)C)CCC(=O)NCc1ccccc1
• InChI: InChI=1/C21H26N4O3/c1-16-12-23-19(14-22-16)21(27)25(15-18-8-5-11-28-18)10-9-20(26)24-13-17-6-3-2-4-7-17/h2-4,6-7,12,14,18H,5,8-11,13,15H2,1H3,(H,24,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=107.482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.464 g/mol
• logS: -1.89246
• SlogP: 2.37912
• Reactive groups: 0

Topological Properties

• Globularity: 0.061375
• Sterimol/B1: 2.12427
• Sterimol/B2: 3.23384
• Sterimol/B3: 4.78449
• Sterimol/B4: 9.6216
• Sterimol/L: 19.1371

Surface and Volume Properties

• Accessible surface: 693.695
• Positive charged surface: 497.136
• Negative charged surface: 196.559
• Volume: 376.875
• Hydrophobic surface: 589.396
• Hydrophilic surface: 104.299

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1