BACHEM-ZINC04899892

MMsINC code: MMs00485458

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(=O)C(N)CCCCN)C(O)=O
• InChI: InChI=1/C20H30N4O5/c21-10-2-1-4-15(22)19(27)24-11-3-5-17(24)18(26)23-16(20(28)29)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=106.618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.483 g/mol
• logS: -1.83336
• SlogP: -0.04863
• Reactive groups: 0

Topological Properties

• Globularity: 0.137232
• Sterimol/B1: 3.81526
• Sterimol/B2: 5.38361
• Sterimol/B3: 6.09846
• Sterimol/B4: 6.18151
• Sterimol/L: 17.0258

Surface and Volume Properties

• Accessible surface: 708.428
• Positive charged surface: 510.104
• Negative charged surface: 198.324
• Volume: 389.75
• Hydrophobic surface: 421.883
• Hydrophilic surface: 286.545

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: 0