NCID-ZINC06041281

MMsINC code: MMs02519494

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₇
• SMILES: O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCCNCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1/C24H28N4O7/c29-12-18(31)23(33)22(32)17(30)11-25-9-10-35-28-20-14-6-2-4-8-16(14)26-21(20)19-13-5-1-3-7-15(13)27-24(19)34/h1-8,17-18,22-23,25-26,29-33H,9-12H2,(H,27,34)/b21-19-,28-20+/t17-,18+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=200.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.509 g/mol
• logS: -3.31667
• SlogP: -0.7783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379699
• Sterimol/B1: 2.92426
• Sterimol/B2: 3.57897
• Sterimol/B3: 3.96515
• Sterimol/B4: 10.5356
• Sterimol/L: 21.3046

Surface and Volume Properties

• Accessible surface: 757.232
• Positive charged surface: 505.601
• Negative charged surface: 251.63
• Volume: 441.75
• Hydrophobic surface: 480.98
• Hydrophilic surface: 276.252

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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