ANALYTICONDISCOVERY-ZINC05397363

MMsINC code: MMs00036014

• Type: Neutral
• Formula: C₂₄H₂₉N₇O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cncnc1)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C24H29N7O4/c1-29(2)18-7-5-16(6-8-18)24(35)31-11-10-30(23(34)17-12-25-15-26-13-17)14-20(31)22(33)28-19-4-3-9-27-21(19)32/h5-8,12-13,15,19-20H,3-4,9-11,14H2,1-2H3,(H,27,32)(H,28,33)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=211.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.541 g/mol
• logS: -3.13613
• SlogP: -0.0958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658449
• Sterimol/B1: 2.55894
• Sterimol/B2: 4.62545
• Sterimol/B3: 5.96086
• Sterimol/B4: 8.21637
• Sterimol/L: 18.1032

Surface and Volume Properties

• Accessible surface: 750.036
• Positive charged surface: 586.988
• Negative charged surface: 163.048
• Volume: 443.5
• Hydrophobic surface: 551.474
• Hydrophilic surface: 198.562

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0