NCID-ZINC05386174

MMsINC code: MMs02457590

• Type: Neutral
• Formula: C₂₄H₃₃N₇O₇
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)CCCCCO)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C24H33N7O7/c25-24-29-20-19(22(36)30-24)31(10-2-1-3-11-32)16(13-27-20)12-26-15-6-4-14(5-7-15)21(35)28-17(23(37)38)8-9-18(33)34/h4-7,16-17,26,32H,1-3,8-13H2,(H,28,35)(H,33,34)(H,37,38)(H4,25,27,29,30,36)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=95.974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.57 g/mol
• logS: -3.06286
• SlogP: -0.8037
• Reactive groups: 0

Topological Properties

• Globularity: 0.162345
• Sterimol/B1: 2.74303
• Sterimol/B2: 7.27875
• Sterimol/B3: 7.65515
• Sterimol/B4: 8.52067
• Sterimol/L: 18.0611

Surface and Volume Properties

• Accessible surface: 865.325
• Positive charged surface: 610.914
• Negative charged surface: 254.411
• Volume: 480.125
• Hydrophobic surface: 392.543
• Hydrophilic surface: 472.782

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0