NCID-ZINC04621681

MMsINC code: MMs02392130

• Type: Neutral
• Formula: C₂₆H₂₉N₇O₆
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)Cc1ccccc1)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C26H29N7O6/c27-26-31-22-21(24(37)32-26)33(14-15-4-2-1-3-5-15)18(13-29-22)12-28-17-8-6-16(7-9-17)23(36)30-19(25(38)39)10-11-20(34)35/h1-9,18-19,28H,10-14H2,(H,30,36)(H,34,35)(H,38,39)(H4,27,29,31,32,37)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=120.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.561 g/mol
• logS: -4.42799
• SlogP: 0.5003
• Reactive groups: 0

Topological Properties

• Globularity: 0.0879285
• Sterimol/B1: 3.38038
• Sterimol/B2: 4.13427
• Sterimol/B3: 5.47476
• Sterimol/B4: 8.89573
• Sterimol/L: 21.4947

Surface and Volume Properties

• Accessible surface: 834.964
• Positive charged surface: 529.035
• Negative charged surface: 305.929
• Volume: 481.625
• Hydrophobic surface: 427.861
• Hydrophilic surface: 407.103

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0