PUBCHEM-ZINC05851734

MMsINC code: MMs03417164

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)CCCCN
• InChI: InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=107.781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.495 g/mol
• logS: -2.29593
• SlogP: 1.23517
• Reactive groups: 0

Topological Properties

• Globularity: 0.135013
• Sterimol/B1: 3.77381
• Sterimol/B2: 3.8161
• Sterimol/B3: 6.06759
• Sterimol/B4: 8.48793
• Sterimol/L: 17.7832

Surface and Volume Properties

• Accessible surface: 700.075
• Positive charged surface: 477.105
• Negative charged surface: 222.97
• Volume: 393.375
• Hydrophobic surface: 446.422
• Hydrophilic surface: 253.653

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1