ENAMINE-ZINC03437906

MMsINC code: MMs01441995

• Type: Neutral
• Formula: C₁₈H₂₄N₆O₄
• SMILES: O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)C(NC(=O)N)C(CC)C)CC
• InChI: InChI=1/C18H24N6O4/c1-4-10(3)13(20-18(19)28)15(25)21-22-16(26)14-11-8-6-7-9-12(11)17(27)24(5-2)23-14/h6-10,13H,4-5H2,1-3H3,(H,21,25)(H,22,26)(H3,19,20,28)/t10-,13+/m0/s1

Potential Energy
Epot(MMFF94)=91.9563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.428 g/mol
• logS: -4.23548
• SlogP: 0.0968
• Reactive groups: 0

Topological Properties

• Globularity: 0.0596106
• Sterimol/B1: 2.7973
• Sterimol/B2: 3.81111
• Sterimol/B3: 5.21182
• Sterimol/B4: 8.25188
• Sterimol/L: 17.198

Surface and Volume Properties

• Accessible surface: 662.296
• Positive charged surface: 428.022
• Negative charged surface: 234.275
• Volume: 361.375
• Hydrophobic surface: 368.408
• Hydrophilic surface: 293.888

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: 1