PUBCHEM-ZINC06446183

MMsINC code: MMs03737770

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₂
• SMILES: O=C(N(C(C(=O)NC1CCCC1)c1ccncc1)Cc1ccccc1)c1[nH]c(cc1)-c1ccccc1
• InChI: InChI=1/C30H30N4O2/c35-29(32-25-13-7-8-14-25)28(24-17-19-31-20-18-24)34(21-22-9-3-1-4-10-22)30(36)27-16-15-26(33-27)23-11-5-2-6-12-23/h1-6,9-12,15-20,25,28,33H,7-8,13-14,21H2,(H,32,35)/t28-/m0/s1

Potential Energy
Epot(MMFF94)=189.201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.596 g/mol
• logS: -5.82249
• SlogP: 5.8811
• Reactive groups: 0

Topological Properties

• Globularity: 0.169833
• Sterimol/B1: 3.10906
• Sterimol/B2: 4.08256
• Sterimol/B3: 5.46599
• Sterimol/B4: 7.82058
• Sterimol/L: 15.7355

Surface and Volume Properties

• Accessible surface: 701.253
• Positive charged surface: 444.042
• Negative charged surface: 257.211
• Volume: 471.5
• Hydrophobic surface: 632.975
• Hydrophilic surface: 68.278

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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