SIAL-ZINC03981618

MMsINC code: MMs03915616

• Type: Neutral
• Formula: C₂₅H₃₀N₆O₂
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)Cc1ccccc1)CCCNC(N)=N
• InChI: InChI=1/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=82.4134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.555 g/mol
• logS: -5.88223
• SlogP: 2.09634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761952
• Sterimol/B1: 2.1902
• Sterimol/B2: 3.40853
• Sterimol/B3: 4.94226
• Sterimol/B4: 13.8872
• Sterimol/L: 19.0761

Surface and Volume Properties

• Accessible surface: 790.688
• Positive charged surface: 488.757
• Negative charged surface: 290.921
• Volume: 442.125
• Hydrophobic surface: 548.78
• Hydrophilic surface: 241.908

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• 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