PUBCHEM-ZINC05117560

MMsINC code: MMs03205137

• Type: Neutral
• Formula: C₂₁H₂₃N₅O₂
• SMILES: O=C(NC(=O)C(N)Cc1[nH]cnc1)C1N(CCC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C21H23N5O2/c22-18(11-16-12-23-13-24-16)20(27)25-21(28)19-6-3-9-26(19)17-8-7-14-4-1-2-5-15(14)10-17/h1-2,4-5,7-8,10,12-13,18-19H,3,6,9,11,22H2,(H,23,24)(H,25,27,28)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=173.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.448 g/mol
• logS: -4.5803
• SlogP: 1.74447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0550127
• Sterimol/B1: 2.76755
• Sterimol/B2: 4.03813
• Sterimol/B3: 4.03983
• Sterimol/B4: 8.13215
• Sterimol/L: 19.4655

Surface and Volume Properties

• Accessible surface: 658.519
• Positive charged surface: 442.571
• Negative charged surface: 205.376
• Volume: 361.125
• Hydrophobic surface: 499.56
• Hydrophilic surface: 158.959

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