SIAL-ZINC05274073

MMsINC code: MMs03927489

• Type: Neutral
• Formula: C₂₃H₃₈N₆O₅
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(N)C(C)C)CC(C)C)CCCCN
• InChI: InChI=1/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=142.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.594 g/mol
• logS: -5.00054
• SlogP: 1.6613
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943727
• Sterimol/B1: 2.0675
• Sterimol/B2: 3.95771
• Sterimol/B3: 7.47246
• Sterimol/B4: 9.44732
• Sterimol/L: 21.4739

Surface and Volume Properties

• Accessible surface: 802.14
• Positive charged surface: 521.76
• Negative charged surface: 280.38
• Volume: 464.375
• Hydrophobic surface: 459.914
• Hydrophilic surface: 342.226

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0