NCID-ZINC05439398

MMsINC code: MMs02462823

• Type: Neutral
• Formula: C₃₉H₄₆N₄O₂
• SMILES: O(C(=O)C1C\2CC(c3[nH]c4c(c3CC1NC/C/2=C/C)cccc4)c1cc2[nH]c3C4C5N(CC(CC5CC)C4)CCc3c2cc1)C
• InChI: InChI=1/C39H46N4O2/c1-4-22-14-21-15-31-36-27(12-13-43(20-21)38(22)31)26-11-10-24(16-33(26)42-36)29-17-28-23(5-2)19-40-34(35(28)39(44)45-3)18-30-25-8-6-7-9-32(25)41-37(29)30/h5-11,16,21-22,28-29,31,34-35,38,40-42H,4,12-15,17-20H2,1-3H3/b23-5-/t21-,22+,28-,29-,31-,34+,35-,38+/m0/s1

Potential Energy
Epot(MMFF94)=374.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.823 g/mol
• logS: -6.69444
• SlogP: 6.81084
• Reactive groups: 0

Topological Properties

• Globularity: 0.0854028
• Sterimol/B1: 3.55964
• Sterimol/B2: 4.32133
• Sterimol/B3: 5.66317
• Sterimol/B4: 10.7828
• Sterimol/L: 19.6086

Surface and Volume Properties

• Accessible surface: 893.553
• Positive charged surface: 669.857
• Negative charged surface: 216.362
• Volume: 591.125
• Hydrophobic surface: 785.496
• Hydrophilic surface: 108.057

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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