SIAL-ZINC04556991

MMsINC code: MMs03922861

• Type: Neutral
• Formula: C₂₈H₃₅N₅O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22+,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=191.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.618 g/mol
• logS: -4.26774
• SlogP: 0.45674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584707
• Sterimol/B1: 2.43799
• Sterimol/B2: 2.95197
• Sterimol/B3: 4.15936
• Sterimol/B4: 11.5299
• Sterimol/L: 18.6059

Surface and Volume Properties

• Accessible surface: 769.225
• Positive charged surface: 519.743
• Negative charged surface: 249.482
• Volume: 497.625
• Hydrophobic surface: 568.212
• Hydrophilic surface: 201.013

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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