ANALYTICONDISCOVERY-ZINC03840111

MMsINC code: MMs00027003

• Type: Neutral
• Formula: C₂₄H₃₁N₅O₅
• SMILES: OC1C(NC(=O)C2CCNCC2)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C24H31N5O5/c25-22(32)19(10-15-12-27-17-4-2-1-3-16(15)17)29-24(34)14-9-18(21(31)20(30)11-14)28-23(33)13-5-7-26-8-6-13/h1-4,9,12-13,18-21,26-27,30-31H,5-8,10-11H2,(H2,25,32)(H,28,33)(H,29,34)/t18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=75.3677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.542 g/mol
• logS: -2.5504
• SlogP: -0.78323
• Reactive groups: 0

Topological Properties

• Globularity: 0.137646
• Sterimol/B1: 3.27136
• Sterimol/B2: 4.02199
• Sterimol/B3: 5.29764
• Sterimol/B4: 9.47495
• Sterimol/L: 16.5054

Surface and Volume Properties

• Accessible surface: 757.07
• Positive charged surface: 519.551
• Negative charged surface: 233.626
• Volume: 436.5
• Hydrophobic surface: 451.556
• Hydrophilic surface: 305.514

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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