PUBCHEM-ZINC03849053

MMsINC code: MMs03077822

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃
• SMILES: Oc1cc(N(CC)CC)ccc1C1NC(Cc2nc[nH]c12)C(O)=O
• InChI: InChI=1/C17H22N4O3/c1-3-21(4-2)10-5-6-11(14(22)7-10)15-16-12(18-9-19-16)8-13(20-15)17(23)24/h5-7,9,13,15,20,22H,3-4,8H2,1-2H3,(H,18,19)(H,23,24)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=79.9385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.388 g/mol
• logS: -2.20293
• SlogP: 1.74527
• Reactive groups: 0

Topological Properties

• Globularity: 0.128565
• Sterimol/B1: 1.98464
• Sterimol/B2: 3.57523
• Sterimol/B3: 6.21507
• Sterimol/B4: 6.59125
• Sterimol/L: 14.9829

Surface and Volume Properties

• Accessible surface: 562.735
• Positive charged surface: 399.779
• Negative charged surface: 162.956
• Volume: 316.625
• Hydrophobic surface: 340.259
• Hydrophilic surface: 222.476

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1