NCID-ZINC06018357

MMsINC code: MMs02517509

• Type: Neutral
• Formula: C₃₀H₃₆N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCCC1C(=O)N)C1N(CCC1)C(=O)C(N)Cc1ccccc1
• InChI: InChI=1/C30H36N6O4/c31-22(16-19-8-2-1-3-9-19)29(39)36-15-7-13-26(36)28(38)34-24(30(40)35-14-6-12-25(35)27(32)37)17-20-18-33-23-11-5-4-10-21(20)23/h1-5,8-11,18,22,24-26,33H,6-7,12-17,31H2,(H2,32,37)(H,34,38)/t22-,24+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=170.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.656 g/mol
• logS: -4.91959
• SlogP: 1.23244
• Reactive groups: 0

Topological Properties

• Globularity: 0.156668
• Sterimol/B1: 3.53916
• Sterimol/B2: 5.30843
• Sterimol/B3: 6.53285
• Sterimol/B4: 9.89066
• Sterimol/L: 19.1059

Surface and Volume Properties

• Accessible surface: 848.936
• Positive charged surface: 547.664
• Negative charged surface: 298.013
• Volume: 520.625
• Hydrophobic surface: 622.821
• Hydrophilic surface: 226.115

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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