NCID-ZINC05542828

MMsINC code: MMs02472797

• Type: Neutral
• Formula: C₃₀H₄₄N₈O₄
• SMILES: O=C1c2c(C(=O)c3c1cccc3)c(NCCNC(=O)C(N)CCCCN)ccc2NCCNC(=O)C(N)CCCCN
• InChI: InChI=1/C30H44N8O4/c31-13-5-3-9-21(33)29(41)37-17-15-35-23-11-12-24(36-16-18-38-30(42)22(34)10-4-6-14-32)26-25(23)27(39)19-7-1-2-8-20(19)28(26)40/h1-2,7-8,11-12,21-22,35-36H,3-6,9-10,13-18,31-34H2,(H,37,41)(H,38,42)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=148.041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.734 g/mol
• logS: -3.79912
• SlogP: 0.4308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382489
• Sterimol/B1: 2.42255
• Sterimol/B2: 4.35806
• Sterimol/B3: 4.70846
• Sterimol/B4: 16.3939
• Sterimol/L: 23.863

Surface and Volume Properties

• Accessible surface: 1029.49
• Positive charged surface: 767.864
• Negative charged surface: 261.623
• Volume: 569.5
• Hydrophobic surface: 636.997
• Hydrophilic surface: 392.493

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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