PUBCHEM-ZINC05863401

MMsINC code: MMs03422844

• Type: Neutral
• Formula: C₁₈H₂₉N₅O₄
• SMILES: O(CC)c1ccc(cc1)CC(N)C(=O)NC(CCCN=C(N)N)C(OC)=O
• InChI: InChI=1/C18H29N5O4/c1-3-27-13-8-6-12(7-9-13)11-14(19)16(24)23-15(17(25)26-2)5-4-10-22-18(20)21/h6-9,14-15H,3-5,10-11,19H2,1-2H3,(H,23,24)(H4,20,21,22)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=60.924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.461 g/mol
• logS: -2.79368
• SlogP: -0.33353
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701869
• Sterimol/B1: 2.46439
• Sterimol/B2: 5.51282
• Sterimol/B3: 6.04565
• Sterimol/B4: 7.92441
• Sterimol/L: 18.5766

Surface and Volume Properties

• Accessible surface: 715.34
• Positive charged surface: 523.298
• Negative charged surface: 192.042
• Volume: 370
• Hydrophobic surface: 434.19
• Hydrophilic surface: 281.15

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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