NCID-ZINC04802587

MMsINC code: MMs02407610

• Type: Neutral
• Formula: C₃₀H₄₀N₁₀O₂
• SMILES: O=C(Nc1ccc(NC(=O)Nc2ccc(N=C(NCC)NCC)cc2)cc1)Nc1ccc(N=C(NCC)NCC)cc1
• InChI: InChI=1/C30H40N10O2/c1-5-31-27(32-6-2)35-21-9-13-23(14-10-21)37-29(41)39-25-17-19-26(20-18-25)40-30(42)38-24-15-11-22(12-16-24)36-28(33-7-3)34-8-4/h9-20H,5-8H2,1-4H3,(H2,31,32,35)(H2,33,34,36)(H2,37,39,41)(H2,38,40,42)

Potential Energy
Epot(MMFF94)=200.479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.718 g/mol
• logS: -6.70422
• SlogP: 5.3876
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521555
• Sterimol/B1: 2.3439
• Sterimol/B2: 5.79056
• Sterimol/B3: 8.38057
• Sterimol/B4: 9.84149
• Sterimol/L: 23.3808

Surface and Volume Properties

• Accessible surface: 1008.14
• Positive charged surface: 689.308
• Negative charged surface: 318.833
• Volume: 556.5
• Hydrophobic surface: 691.124
• Hydrophilic surface: 317.016

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 4
• Oprea's lead like rule: 0