NCID-ZINC05855500

MMsINC code: MMs02508654

• Type: Neutral
• Formula: C₂₄H₄₃N₅O₆
• SMILES: O(C(=O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CCCCN)C)CCCC1)C
• InChI: InChI=1/C24H43N5O6/c1-15(2)14-19(27-17(4)30)22(33)28-18(10-6-9-13-25)21(32)26-16(3)20(31)29-24(23(34)35-5)11-7-8-12-24/h15-16,18-19H,6-14,25H2,1-5H3,(H,26,32)(H,27,30)(H,28,33)(H,29,31)/t16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=132.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.637 g/mol
• logS: -3.83557
• SlogP: 0.2577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608729
• Sterimol/B1: 1.98221
• Sterimol/B2: 3.5979
• Sterimol/B3: 4.9262
• Sterimol/B4: 12.7445
• Sterimol/L: 20.3841

Surface and Volume Properties

• Accessible surface: 864.486
• Positive charged surface: 643.356
• Negative charged surface: 221.13
• Volume: 491.125
• Hydrophobic surface: 622.459
• Hydrophilic surface: 242.027

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0