ENAMINE-ZINC03453833

MMsINC code: MMs01452562

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₃+2
• SMILES: O1c2cc(ccc2OC1)C[NH+]1CC[NH+](CC1)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C25H31N3O3/c1-18(25(29)26-22-8-4-6-20-5-2-3-7-21(20)22)28-13-11-27(12-14-28)16-19-9-10-23-24(15-19)31-17-30-23/h2-3,5,7,9-10,15,18,22H,4,6,8,11-14,16-17H2,1H3,(H,26,29)/p+2/t18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=129.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.557 g/mol
• logS: -4.37792
• SlogP: 0.64287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439187
• Sterimol/B1: 2.68393
• Sterimol/B2: 3.47968
• Sterimol/B3: 5.33011
• Sterimol/B4: 6.6677
• Sterimol/L: 22.1171

Surface and Volume Properties

• Accessible surface: 726.28
• Positive charged surface: 531.882
• Negative charged surface: 194.399
• Volume: 431.25
• Hydrophobic surface: 596.901
• Hydrophilic surface: 129.379

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• 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