ENAMINE-ZINC06376382

MMsINC code: MMs01662525

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₄
• SMILES: O=C1N(CC(=O)NC(=O)NC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C18H21N5O4/c1-10(2)20-17(26)22-15(24)9-23-16(25)14(21-18(23)27)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8,10,14,19H,7,9H2,1-2H3,(H,21,27)(H2,20,22,24,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=14.1755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.397 g/mol
• logS: -3.20928
• SlogP: 0.86497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323512
• Sterimol/B1: 2.44303
• Sterimol/B2: 4.44812
• Sterimol/B3: 4.58779
• Sterimol/B4: 5.12534
• Sterimol/L: 20.1238

Surface and Volume Properties

• Accessible surface: 644.184
• Positive charged surface: 402.847
• Negative charged surface: 237.211
• Volume: 340.125
• Hydrophobic surface: 368.604
• Hydrophilic surface: 275.58

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1