PUBCHEM-ZINC03871690

MMsINC code: MMs03080639

• Type: Neutral
• Formula: C₁₈H₂₉N₅O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCNC(N)N)C(=O)NC(C(=O)C)C
• InChI: InChI=1/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=-32.3705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.461 g/mol
• logS: -1.43601
• SlogP: 0.2123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0702099
• Sterimol/B1: 2.15142
• Sterimol/B2: 4.18463
• Sterimol/B3: 5.15086
• Sterimol/B4: 12.0393
• Sterimol/L: 17.3126

Surface and Volume Properties

• Accessible surface: 727.23
• Positive charged surface: 482.613
• Negative charged surface: 244.617
• Volume: 373.25
• Hydrophobic surface: 445.705
• Hydrophilic surface: 281.525

Pharmacophoric Properties

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