PUBCHEM-ZINC06616191

MMsINC code: MMs03821429

• Type: Neutral
• Formula: C₁₉H₃₂N₄O₅
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C19H32N4O5/c1-10(2)7-14(20-3)19(28)23-13-8-11(9-15(24)16(13)25)17(26)22-12-5-4-6-21-18(12)27/h8,10,12-16,20,24-25H,4-7,9H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)/t12-,13-,14+,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=79.4604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.488 g/mol
• logS: -2.12808
• SlogP: -1.448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782402
• Sterimol/B1: 1.9791
• Sterimol/B2: 3.37116
• Sterimol/B3: 4.70328
• Sterimol/B4: 9.8613
• Sterimol/L: 17.7963

Surface and Volume Properties

• Accessible surface: 697.987
• Positive charged surface: 533.247
• Negative charged surface: 164.74
• Volume: 382.75
• Hydrophobic surface: 427.397
• Hydrophilic surface: 270.59

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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