ANALYTICONDISCOVERY-ZINC08254295

MMsINC code: MMs00038763

• Type: Neutral
• Formula: C₂₄H₂₉N₇O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)c1cncnc1
• InChI: InChI=1/C24H29N7O4/c1-29(2)18-7-5-16(6-8-18)23(34)30-10-11-31(24(35)17-12-25-15-26-13-17)20(14-30)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)=231.273 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: 0.0564202
• Sterimol/B1: 2.44663
• Sterimol/B2: 5.53186
• Sterimol/B3: 5.63778
• Sterimol/B4: 7.45699
• Sterimol/L: 20.2259

Surface and Volume Properties

• Accessible surface: 742.137
• Positive charged surface: 562.164
• Negative charged surface: 179.973
• Volume: 441.25
• Hydrophobic surface: 540.737
• Hydrophilic surface: 201.4

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