ENAMINE-ZINC06839581

MMsINC code: MMs01702242

• Type: Neutral
• Formula: C₂₁H₂₃N₃
• SMILES: n1c(nc2c(cccc2)c1NC1CCCCC1C)-c1ccccc1
• InChI: InChI=1/C21H23N3/c1-15-9-5-7-13-18(15)22-21-17-12-6-8-14-19(17)23-20(24-21)16-10-3-2-4-11-16/h2-4,6,8,10-12,14-15,18H,5,7,9,13H2,1H3,(H,22,23,24)/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=59.2589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.436 g/mol
• logS: -6.60071
• SlogP: 5.2874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0983857
• Sterimol/B1: 2.13372
• Sterimol/B2: 5.77245
• Sterimol/B3: 6.17619
• Sterimol/B4: 7.44525
• Sterimol/L: 13.9239

Surface and Volume Properties

• Accessible surface: 579.269
• Positive charged surface: 362.177
• Negative charged surface: 206.517
• Volume: 332.875
• Hydrophobic surface: 526.639
• Hydrophilic surface: 52.63

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1