PUBCHEM-ZINC06096578

MMsINC code: MMs03542686

• Type: Neutral
• Formula: C₁₈H₂₅N₅O₅
• SMILES: O1C(C(=O)NC(Cc2ccccc2)C(=O)NCCCCN=C(N)N)C1C(O)=O
• InChI: InChI=1/C18H25N5O5/c19-18(20)22-9-5-4-8-21-15(24)12(10-11-6-2-1-3-7-11)23-16(25)13-14(28-13)17(26)27/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,24)(H,23,25)(H,26,27)(H4,19,20,22)/t12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=32.3831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.428 g/mol
• logS: -2.77645
• SlogP: -1.26433
• Reactive groups: 1

Topological Properties

• Globularity: 0.0497947
• Sterimol/B1: 2.57936
• Sterimol/B2: 3.47837
• Sterimol/B3: 3.6389
• Sterimol/B4: 10.1336
• Sterimol/L: 18.6409

Surface and Volume Properties

• Accessible surface: 682.911
• Positive charged surface: 466.138
• Negative charged surface: 216.773
• Volume: 362.875
• Hydrophobic surface: 390.207
• Hydrophilic surface: 292.704

Pharmacophoric Properties

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