MICROSOURCE-ZINC03979108

MMsINC code: MMs02189559

• Type: Neutral
• Formula: C₂₀H₃₆N₈O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(N)CCCCN)Cc1nc[nH]c1)CCCCN
• InChI: InChI=1/C20H36N8O5/c21-7-3-1-5-14(23)18(30)25-11-17(29)27-16(9-13-10-24-12-26-13)19(31)28-15(20(32)33)6-2-4-8-22/h10,12,14-16H,1-9,11,21-23H2,(H,24,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)/t14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=84.3781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.559 g/mol
• logS: -0.9753
• SlogP: -2.29213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527375
• Sterimol/B1: 2.54578
• Sterimol/B2: 4.10852
• Sterimol/B3: 5.18617
• Sterimol/B4: 10.0182
• Sterimol/L: 23.5199

Surface and Volume Properties

• Accessible surface: 843.94
• Positive charged surface: 652.057
• Negative charged surface: 191.884
• Volume: 445.125
• Hydrophobic surface: 412.016
• Hydrophilic surface: 431.924

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0