PUBCHEM-ZINC03870964

MMsINC code: MMs03080070

• Type: Neutral
• Formula: C₂₇H₂₄N₄O₄
• SMILES: O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C(N)C2)c(O)ccc6)c1c3cccc1
• InChI: InChI=1/C27H24N4O4/c1-27-25(34-2)15(28)10-18(35-27)30-16-8-4-3-6-12(16)20-21-14(11-29-26(21)33)19-13-7-5-9-17(32)22(13)31(27)24(19)23(20)30/h3-9,15,18,25,32H,10-11,28H2,1-2H3,(H,29,33)/t15-,18-,25-,27+/m1/s1

Potential Energy
Epot(MMFF94)=154.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.513 g/mol
• logS: -6.09263
• SlogP: 4.4723
• Reactive groups: 0

Topological Properties

• Globularity: 0.115321
• Sterimol/B1: 2.20617
• Sterimol/B2: 4.25438
• Sterimol/B3: 5.90907
• Sterimol/B4: 8.01369
• Sterimol/L: 15.1276

Surface and Volume Properties

• Accessible surface: 624.081
• Positive charged surface: 400.827
• Negative charged surface: 205.156
• Volume: 419.25
• Hydrophobic surface: 475.128
• Hydrophilic surface: 148.953

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 0