ASINEX-ZINC01196163

MMsINC code: MMs00230725

• Type: Neutral
• Formula: C₂₁H₂₅N₂+
• SMILES: [NH2+](C(C)c1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1/C21H24N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,20,22-23H,6,9-10H2,1-2H3/p+1/t15-,20-/m1/s1

Potential Energy
Epot(MMFF94)=42.1298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.445 g/mol
• logS: -4.70025
• SlogP: 4.36929
• Reactive groups: 0

Topological Properties

• Globularity: 0.111184
• Sterimol/B1: 3.67907
• Sterimol/B2: 3.75248
• Sterimol/B3: 4.97519
• Sterimol/B4: 6.74308
• Sterimol/L: 16.4388

Surface and Volume Properties

• Accessible surface: 595.555
• Positive charged surface: 386.246
• Negative charged surface: 203.503
• Volume: 331
• Hydrophobic surface: 547.169
• Hydrophilic surface: 48.386

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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