FDA-ZINC01530714

MMsINC code: MMs01725528

• Type: Neutral
• Formula: C₂₄H₂₉N₅O₃
• SMILES: OC(=O)C(N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)C(=O)CCCC)C(C)C
• InChI: InChI=1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=132.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.528 g/mol
• logS: -6.4538
• SlogP: 4.4281
• Reactive groups: 0

Topological Properties

• Globularity: 0.109615
• Sterimol/B1: 2.52158
• Sterimol/B2: 2.55623
• Sterimol/B3: 5.54841
• Sterimol/B4: 10.6994
• Sterimol/L: 16.1571

Surface and Volume Properties

• Accessible surface: 697.648
• Positive charged surface: 431.069
• Negative charged surface: 236.871
• Volume: 422
• Hydrophobic surface: 489.069
• Hydrophilic surface: 208.579

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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