ANALYTICONDISCOVERY-ZINC03838969

MMsINC code: MMs00026312

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₃
• SMILES: O=C1N2C(C(NC(=O)NC3CCCCC3)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C23H29N5O3/c29-21-20-18(27-23(31)25-15-6-2-1-3-7-15)10-11-28(20)22(30)19(26-21)12-14-13-24-17-9-5-4-8-16(14)17/h4-5,8-9,13,15,18-20,24H,1-3,6-7,10-12H2,(H,26,29)(H2,25,27,31)/t18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=76.6617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.517 g/mol
• logS: -3.93334
• SlogP: 1.81017
• Reactive groups: 1

Topological Properties

• Globularity: 0.0324597
• Sterimol/B1: 3.16488
• Sterimol/B2: 4.04443
• Sterimol/B3: 5.07934
• Sterimol/B4: 5.7347
• Sterimol/L: 21.7703

Surface and Volume Properties

• Accessible surface: 710.934
• Positive charged surface: 484.625
• Negative charged surface: 222.128
• Volume: 401.875
• Hydrophobic surface: 522.61
• Hydrophilic surface: 188.324

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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