ENAMINE-ZINC03334136

MMsINC code: MMs01378665

• Type: Neutral
• Formula: C₂₂H₃₂N₅O₃+
• SMILES: O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)CC[NH+]1C(CCCC1C)C)CCC
• InChI: InChI=1/C22H31N5O3/c1-4-13-27-22(30)18-11-6-5-10-17(18)20(25-27)21(29)24-23-19(28)12-14-26-15(2)8-7-9-16(26)3/h5-6,10-11,15-16H,4,7-9,12-14H2,1-3H3,(H,23,28)(H,24,29)/p+1/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=82.3736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.53 g/mol
• logS: -4.23549
• SlogP: 0.6398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354973
• Sterimol/B1: 2.10485
• Sterimol/B2: 3.1159
• Sterimol/B3: 4.26611
• Sterimol/B4: 10.9201
• Sterimol/L: 19.1833

Surface and Volume Properties

• Accessible surface: 740.862
• Positive charged surface: 509.493
• Negative charged surface: 231.37
• Volume: 415.25
• Hydrophobic surface: 534.014
• Hydrophilic surface: 206.848

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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