ANALYTICONDISCOVERY-ZINC04277859

MMsINC code: MMs00035397

• Type: Neutral
• Formula: C₂₄H₃₅N₅O₅
• SMILES: O(CC(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)Nc1ccccc1)C
• InChI: InChI=1/C24H35N5O5/c1-34-16-21(30)29-13-12-28(24(33)26-18-10-6-3-7-11-18)15-20(29)23(32)27-19(22(25)31)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-16H2,1H3,(H2,25,31)(H,26,33)(H,27,32)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=145.297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.574 g/mol
• logS: -5.13443
• SlogP: 1.3182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895966
• Sterimol/B1: 2.12609
• Sterimol/B2: 3.95377
• Sterimol/B3: 5.385
• Sterimol/B4: 11.1585
• Sterimol/L: 19.3461

Surface and Volume Properties

• Accessible surface: 762.682
• Positive charged surface: 569.428
• Negative charged surface: 193.253
• Volume: 451.125
• Hydrophobic surface: 598.23
• Hydrophilic surface: 164.452

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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