CHEMDIV-ZINC06894604

MMsINC code: MMs01056318

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₂
• SMILES: O=C1Nc2c(cccc2)C12N1C(CC2C(=O)Nc2ccccc2C)CCC1
• InChI: InChI=1/C22H23N3O2/c1-14-7-2-4-10-18(14)23-20(26)17-13-15-8-6-12-25(15)22(17)16-9-3-5-11-19(16)24-21(22)27/h2-5,7,9-11,15,17H,6,8,12-13H2,1H3,(H,23,26)(H,24,27)/t15-,17-,22+/m1/s1

Potential Energy
Epot(MMFF94)=140.651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.445 g/mol
• logS: -4.42363
• SlogP: 3.57692
• Reactive groups: 0

Topological Properties

• Globularity: 0.22321
• Sterimol/B1: 3.23175
• Sterimol/B2: 4.58656
• Sterimol/B3: 5.93773
• Sterimol/B4: 6.43574
• Sterimol/L: 14.2278

Surface and Volume Properties

• Accessible surface: 556.529
• Positive charged surface: 375.172
• Negative charged surface: 181.357
• Volume: 346.625
• Hydrophobic surface: 471.185
• Hydrophilic surface: 85.344

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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